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CHEMDIV-ZINC03896490

 MMsINC code: MMs00917949
Type: Neutral
Formula: C21H20N4O
SMILES:   Oc1ccc(cc1)-c1nc2n(C=CN=C2)c1Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C21H20N4O/c1-14(2)15-3-7-17(8-4-15)23-21-20(16-5-9-18(26)10-6-16)24-19-13-22-11-12-25(19)21/h3-14,23,26H,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=109.799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.418 g/mol  logS: -5.47314  SlogP: 4.9834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101573  Sterimol/B1: 2.296  Sterimol/B2: 4.11426  Sterimol/B3: 5.7274
  Sterimol/B4: 9.00158  Sterimol/L: 15.4932 
 
 Surface and Volume Properties
  Accessible surface: 614.097  Positive charged surface: 404.885  Negative charged surface: 209.212  Volume: 340.125
  Hydrophobic surface: 452.256  Hydrophilic surface: 161.841
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.