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ASINEX-ZINC04819262

 MMsINC code: MMs00374363
Type: Ionized
Formula: C24H30N3O4+
SMILES:   O(C)c1cc(C)c(cc1)C(=O)C=1C(N(CC[NH+](CC)CC)C(=O)C=1O)c1ccncc
1
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/p+1/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.0305 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.521 g/mol  logS: -3.65668  SlogP: 1.99712  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.139278  Sterimol/B1: 2.70019  Sterimol/B2: 4.34022  Sterimol/B3: 5.20691
  Sterimol/B4: 8.48852  Sterimol/L: 17.0602 
 
 Surface and Volume Properties
  Accessible surface: 689.465  Positive charged surface: 501.697  Negative charged surface: 187.769  Volume: 427.125
  Hydrophobic surface: 508.789  Hydrophilic surface: 180.676
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00374359
ASINEX-ZINC04819262