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COMGENEX-ZINC06676571

 MMsINC code: MMs01178947
Type: Neutral
Formula: C27H24N4O
SMILES:   O=C(N(Cc1n(c2c(c1)cccc2)C)CCc1ccccc1)c1cc2nccnc2cc1
InChI:   InChI=1/C27H24N4O/c1-30-23(17-21-9-5-6-10-26(21)30)19-31(16-13-20-7-3-2-4-8-20)27(32)22-11-12-24-25(18-22)29-15-14-28-24/h2-12,14-15,17-18H,13,16,19H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.539 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.516 g/mol  logS: -4.65832  SlogP: 5.63217  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0916992  Sterimol/B1: 2.11749  Sterimol/B2: 5.95758  Sterimol/B3: 6.04734
  Sterimol/B4: 8.67723  Sterimol/L: 18.2025 
 
 Surface and Volume Properties
  Accessible surface: 698.105  Positive charged surface: 434.198  Negative charged surface: 259.087  Volume: 419.125
  Hydrophobic surface: 621.552  Hydrophilic surface: 76.553
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.