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PUBCHEM-ZINC05387731

 MMsINC code: MMs03255425
Type: Neutral
Formula: C25H19N3O
SMILES:   O=C(n1ccnc1Cc1c2c(ccc1)cccc2)Nc1c2c(ccc1)cccc2
InChI:   InChI=1/C25H19N3O/c29-25(27-23-14-6-10-19-8-2-4-13-22(19)23)28-16-15-26-24(28)17-20-11-5-9-18-7-1-3-12-21(18)20/h1-16H,17H2,(H,27,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.447 g/mol  logS: -7.32601  SlogP: 5.86047  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0945782  Sterimol/B1: 3.11585  Sterimol/B2: 4.9111  Sterimol/B3: 4.94055
  Sterimol/B4: 5.88918  Sterimol/L: 17.9 
 
 Surface and Volume Properties
  Accessible surface: 622.247  Positive charged surface: 356.624  Negative charged surface: 247.229  Volume: 368.875
  Hydrophobic surface: 582.408  Hydrophilic surface: 39.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0
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Ions/Tautomers related molecules: no related molecules available.