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CHEMBRIDGE-ZINC04858077

 MMsINC code: MMs00804207
Type: Neutral
Formula: C22H18N4O2
SMILES:   o1nc(nc1-c1ccccc1C(=O)NCc1cccnc1)-c1cc(ccc1)C
InChI:   InChI=1/C22H18N4O2/c1-15-6-4-8-17(12-15)20-25-22(28-26-20)19-10-3-2-9-18(19)21(27)24-14-16-7-5-11-23-13-16/h2-13H,14H2,1H3,(H,24,27)

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Potential Energy
Epot(MMFF94)=101.292 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.412 g/mol  logS: -7.16738  SlogP: 4.30342  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486777  Sterimol/B1: 2.17859  Sterimol/B2: 2.8165  Sterimol/B3: 4.71751
  Sterimol/B4: 9.79424  Sterimol/L: 18.9981 
 
 Surface and Volume Properties
  Accessible surface: 658.72  Positive charged surface: 398.688  Negative charged surface: 260.031  Volume: 351.5
  Hydrophobic surface: 571.047  Hydrophilic surface: 87.673
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.