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CHEMBRIDGE-ZINC02479214

 MMsINC code: MMs00710128
Type: Neutral
Formula: C25H22N4O2
SMILES:   o1cccc1Cn1c2ncnc(NCCO)c2c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C25H22N4O2/c30-14-13-26-24-22-21(18-8-3-1-4-9-18)23(19-10-5-2-6-11-19)29(25(22)28-17-27-24)16-20-12-7-15-31-20/h1-12,15,17,30H,13-14,16H2,(H,26,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.3447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.477 g/mol  logS: -7.95492  SlogP: 5.0772  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.150073  Sterimol/B1: 2.35311  Sterimol/B2: 3.82491  Sterimol/B3: 4.48201
  Sterimol/B4: 9.96155  Sterimol/L: 14.7241 
 
 Surface and Volume Properties
  Accessible surface: 658.281  Positive charged surface: 443.684  Negative charged surface: 209.715  Volume: 399.75
  Hydrophobic surface: 542.121  Hydrophilic surface: 116.16
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.