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ASINEX-ZINC00914497

 MMsINC code: MMs00217576
Type: Neutral
Formula: C24H21N3O4
SMILES:   O(C)c1cc(C)c(cc1)C(=O)C=1C(N(Cc2cccnc2)C(=O)C=1O)c1ccncc1
InChI:   InChI=1/C24H21N3O4/c1-15-12-18(31-2)5-6-19(15)22(28)20-21(17-7-10-25-11-8-17)27(24(30)23(20)29)14-16-4-3-9-26-13-16/h3-13,21,29H,14H2,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.845 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.449 g/mol  logS: -3.63852  SlogP: 3.93402  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.261448  Sterimol/B1: 2.98672  Sterimol/B2: 3.3208  Sterimol/B3: 6.77017
  Sterimol/B4: 7.70467  Sterimol/L: 15.6091 
 
 Surface and Volume Properties
  Accessible surface: 625.529  Positive charged surface: 431.366  Negative charged surface: 194.163  Volume: 394.125
  Hydrophobic surface: 475.708  Hydrophilic surface: 149.821
 
 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


MMs00217577
ASINEX-ZINC00914497


MMs00217578
ASINEX-ZINC00914497


MMs00217579
ASINEX-ZINC00914497