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IBS-ZINC02395643

 MMsINC code: MMs01850160
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)=158.308 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: 0.0526996  Sterimol/B1: 2.16845  Sterimol/B2: 2.36244  Sterimol/B3: 5.86816
  Sterimol/B4: 13.5315  Sterimol/L: 16.8487 
 
 Surface and Volume Properties
  Accessible surface: 742.188  Positive charged surface: 419.44  Negative charged surface: 322.748  Volume: 411
  Hydrophobic surface: 616.869  Hydrophilic surface: 125.319
 
 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.