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OTAVA-ZINC03953672

 MMsINC code: MMs02582273
Type: Neutral
Formula: C26H23N3O3
SMILES:   O(C)c1ccc(Nc2nnc(c(-c3ccccc3)c2C(OCC)=O)-c2ccccc2)cc1
InChI:   InChI=1/C26H23N3O3/c1-3-32-26(30)23-22(18-10-6-4-7-11-18)24(19-12-8-5-9-13-19)28-29-25(23)27-20-14-16-21(31-2)17-15-20/h4-17H,3H2,1-2H3,(H,27,29)

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Potential Energy
Epot(MMFF94)=151.599 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 425.488 g/mol  logS: -7.63202  SlogP: 5.7395  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0703801  Sterimol/B1: 2.05337  Sterimol/B2: 2.55827  Sterimol/B3: 5.63939
  Sterimol/B4: 11.8545  Sterimol/L: 18.3229 
 
 Surface and Volume Properties
  Accessible surface: 712.717  Positive charged surface: 454.172  Negative charged surface: 254.538  Volume: 412.25
  Hydrophobic surface: 616.742  Hydrophilic surface: 95.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.