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CHEMDIV-ZINC02715209

 MMsINC code: MMs00885471
Type: Neutral
Formula: C27H24N4O
SMILES:   O(CC)c1ccc(-n2cc(c3c2ncnc3NCc2ccccc2)-c2ccccc2)cc1
InChI:   InChI=1/C27H24N4O/c1-2-32-23-15-13-22(14-16-23)31-18-24(21-11-7-4-8-12-21)25-26(29-19-30-27(25)31)28-17-20-9-5-3-6-10-20/h3-16,18-19H,2,17H2,1H3,(H,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.516 g/mol  logS: -8.21216  SlogP: 6.3647  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0397471  Sterimol/B1: 3.58534  Sterimol/B2: 3.78301  Sterimol/B3: 5.38693
  Sterimol/B4: 6.16097  Sterimol/L: 21.5696 
 
 Surface and Volume Properties
  Accessible surface: 719.306  Positive charged surface: 468.281  Negative charged surface: 246.37  Volume: 420.5
  Hydrophobic surface: 618.721  Hydrophilic surface: 100.585
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.