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IBS-ZINC02395642

 MMsINC code: MMs01850159
Type: Neutral
Formula: C25H22N4O3
SMILES:   Oc1c(cccc1\C=N/N1C(=Nc2c(cccc2)C1=O)CONC(=C)c1ccccc1)C
InChI:   InChI=1/C25H22N4O3/c1-17-9-8-12-20(24(17)30)15-26-29-23(27-22-14-7-6-13-21(22)25(29)31)16-32-28-18(2)19-10-4-3-5-11-19/h3-15,28,30H,2,16H2,1H3/b26-15-

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Potential Energy
Epot(MMFF94)=196.454 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.476 g/mol  logS: -6.06073  SlogP: 4.41262  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0660051  Sterimol/B1: 2.51474  Sterimol/B2: 2.96849  Sterimol/B3: 5.3223
  Sterimol/B4: 10.359  Sterimol/L: 18.754 
 
 Surface and Volume Properties
  Accessible surface: 703.821  Positive charged surface: 408.59  Negative charged surface: 295.231  Volume: 405.625
  Hydrophobic surface: 558.676  Hydrophilic surface: 145.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.