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CHEMDIV-ZINC02715257

 MMsINC code: MMs00885483
Type: Neutral
Formula: C27H24N4O
SMILES:   O(CC)c1ccc(-n2cc(c3c2ncnc3Nc2ccccc2C)-c2ccccc2)cc1
InChI:   InChI=1/C27H24N4O/c1-3-32-22-15-13-21(14-16-22)31-17-23(20-10-5-4-6-11-20)25-26(28-18-29-27(25)31)30-24-12-8-7-9-19(24)2/h4-18H,3H2,1-2H3,(H,28,29,30)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=138.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 420.516 g/mol  logS: -8.42859  SlogP: 6.53822  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326752  Sterimol/B1: 2.93051  Sterimol/B2: 3.8559  Sterimol/B3: 5.46317
  Sterimol/B4: 7.31424  Sterimol/L: 20.0062 
 
 Surface and Volume Properties
  Accessible surface: 716.242  Positive charged surface: 447.945  Negative charged surface: 262.359  Volume: 420.625
  Hydrophobic surface: 629.654  Hydrophilic surface: 86.588
 
 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.