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COMGENEX-ZINC06663604

 MMsINC code: MMs01176743
Type: Neutral
Formula: C27H22N4O
SMILES:   O=C(N(C(C)c1ccccc1)Cc1cc2c(nc1)cccc2)c1cc2nccnc2cc1
InChI:   InChI=1/C27H22N4O/c1-19(21-7-3-2-4-8-21)31(18-20-15-22-9-5-6-10-24(22)30-17-20)27(32)23-11-12-25-26(16-23)29-14-13-28-25/h2-17,19H,18H2,1H3/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=239.095 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.5 g/mol  logS: -5.17577  SlogP: 5.9435  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0857296  Sterimol/B1: 2.30523  Sterimol/B2: 5.29051  Sterimol/B3: 5.47636
  Sterimol/B4: 9.08385  Sterimol/L: 17.3564 
 
 Surface and Volume Properties
  Accessible surface: 668.463  Positive charged surface: 413.058  Negative charged surface: 249.627  Volume: 402
  Hydrophobic surface: 566.333  Hydrophilic surface: 102.13
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.