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CHEMDIV-ZINC02690339

 MMsINC code: MMs00884392
Type: Neutral
Formula: C26H23N3O2
SMILES:   O(C)c1ccc(cc1)CN1C=C2C(=NN=C2c2ccc(cc2)C)c2cc(OC)ccc12
InChI:   InChI=1/C26H23N3O2/c1-17-4-8-19(9-5-17)25-23-16-29(15-18-6-10-20(30-2)11-7-18)24-13-12-21(31-3)14-22(24)26(23)28-27-25/h4-14,16H,15H2,1-3H3

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Potential Energy
Epot(MMFF94)=184.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.489 g/mol  logS: -6.94033  SlogP: 5.38972  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0699769  Sterimol/B1: 3.79186  Sterimol/B2: 3.89016  Sterimol/B3: 5.28035
  Sterimol/B4: 8.62747  Sterimol/L: 18.0389 
 
 Surface and Volume Properties
  Accessible surface: 691.339  Positive charged surface: 443.677  Negative charged surface: 247.662  Volume: 404.25
  Hydrophobic surface: 603.05  Hydrophilic surface: 88.289
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.