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CHEMDIV-ZINC07004059

 MMsINC code: MMs01070276
Type: Neutral
Formula: C24H22N4O3
SMILES:   O1CCOc2c1cc(NC(=O)c1c3c(nc(c1)C)n(nc3C)-c1ccc(cc1)C)cc2
InChI:   InChI=1/C24H22N4O3/c1-14-4-7-18(8-5-14)28-23-22(16(3)27-28)19(12-15(2)25-23)24(29)26-17-6-9-20-21(13-17)31-11-10-30-20/h4-9,12-13H,10-11H2,1-3H3,(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.244 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -6.68468  SlogP: 4.36926  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0339691  Sterimol/B1: 3.67711  Sterimol/B2: 3.84458  Sterimol/B3: 4.1066
  Sterimol/B4: 7.00104  Sterimol/L: 21.4381 
 
 Surface and Volume Properties
  Accessible surface: 702.626  Positive charged surface: 460.818  Negative charged surface: 235.86  Volume: 394.375
  Hydrophobic surface: 645.207  Hydrophilic surface: 57.419
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.