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CHEMBRIDGE-ZINC00952817

 MMsINC code: MMs00648115
Type: Neutral
Formula: C25H24N4O
SMILES:   O1CCN(CC1)c1ccc(Nc2nc(nc3c2cccc3)-c2cc(ccc2)C)cc1
InChI:   InChI=1/C25H24N4O/c1-18-5-4-6-19(17-18)24-27-23-8-3-2-7-22(23)25(28-24)26-20-9-11-21(12-10-20)29-13-15-30-16-14-29/h2-12,17H,13-16H2,1H3,(H,26,27,28)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=173.304 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.494 g/mol  logS: -7.44447  SlogP: 5.18542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0215302  Sterimol/B1: 2.40185  Sterimol/B2: 3.01015  Sterimol/B3: 3.07008
  Sterimol/B4: 11.679  Sterimol/L: 16.953 
 
 Surface and Volume Properties
  Accessible surface: 667.863  Positive charged surface: 434.226  Negative charged surface: 224.284  Volume: 394.875
  Hydrophobic surface: 600.962  Hydrophilic surface: 66.901
 
 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.