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ASINEX-ZINC04819262

 MMsINC code: MMs00374359
Type: Neutral
Formula: C24H29N3O4
SMILES:   O(C)c1cc(C)c(cc1)C(=O)C=1C(N(CCN(CC)CC)C(=O)C=1O)c1ccncc1
InChI:   InChI=1/C24H29N3O4/c1-5-26(6-2)13-14-27-21(17-9-11-25-12-10-17)20(23(29)24(27)30)22(28)19-8-7-18(31-4)15-16(19)3/h7-12,15,21,29H,5-6,13-14H2,1-4H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.159 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.513 g/mol  logS: -3.68107  SlogP: 3.41422  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.124168  Sterimol/B1: 2.39009  Sterimol/B2: 4.29453  Sterimol/B3: 4.73554
  Sterimol/B4: 9.01314  Sterimol/L: 16.8302 
 
 Surface and Volume Properties
  Accessible surface: 660.084  Positive charged surface: 475.365  Negative charged surface: 184.719  Volume: 415.875
  Hydrophobic surface: 488.352  Hydrophilic surface: 171.732
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00374364
ASINEX-ZINC04819262


MMs00374363
ASINEX-ZINC04819262


MMs00374366
ASINEX-ZINC04819262


MMs00374361
ASINEX-ZINC04819262


MMs00374365
ASINEX-ZINC04819262


MMs00374360
ASINEX-ZINC04819262


MMs00374362
ASINEX-ZINC04819262