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PUBCHEM-ZINC04777280

 MMsINC code: MMs03169912
Type: Neutral
Formula: C23H22N4O3
SMILES:   o1cccc1CNc1nc(nn1C(=O)Cc1ccc(OC)cc1)-c1ccc(cc1)C
InChI:   InChI=1/C23H22N4O3/c1-16-5-9-18(10-6-16)22-25-23(24-15-20-4-3-13-30-20)27(26-22)21(28)14-17-7-11-19(29-2)12-8-17/h3-13H,14-15H2,1-2H3,(H,24,25,26)

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Potential Energy
Epot(MMFF94)=104.137 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.454 g/mol  logS: -7.2217  SlogP: 4.61649  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0426407  Sterimol/B1: 2.90552  Sterimol/B2: 3.30245  Sterimol/B3: 4.22884
  Sterimol/B4: 10.7217  Sterimol/L: 20.3144 
 
 Surface and Volume Properties
  Accessible surface: 736.217  Positive charged surface: 453.813  Negative charged surface: 282.404  Volume: 387.75
  Hydrophobic surface: 644.448  Hydrophilic surface: 91.769
 
 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.