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ENAMINE-ZINC02349477

 MMsINC code: MMs01250173
Type: Neutral
Formula: C24H22N4O2
SMILES:   O=C(NCc1nc2c(n1CC(=O)Nc1cc(ccc1)C)cccc2)c1ccccc1
InChI:   InChI=1/C24H22N4O2/c1-17-8-7-11-19(14-17)26-23(29)16-28-21-13-6-5-12-20(21)27-22(28)15-25-24(30)18-9-3-2-4-10-18/h2-14H,15-16H2,1H3,(H,25,30)(H,26,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.7584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.466 g/mol  logS: -5.91479  SlogP: 4.44622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165903  Sterimol/B1: 2.19544  Sterimol/B2: 3.2583  Sterimol/B3: 5.19108
  Sterimol/B4: 9.38328  Sterimol/L: 15.5422 
 
 Surface and Volume Properties
  Accessible surface: 675.988  Positive charged surface: 402.473  Negative charged surface: 273.515  Volume: 388.375
  Hydrophobic surface: 585.301  Hydrophilic surface: 90.687
 
 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.