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CHEMDIV-ZINC05028627

 MMsINC code: MMs00980104
Type: Neutral
Formula: C26H23N3O2
SMILES:   O(C)c1cc(ccc1)CN1C=C2C(=NN=C2c2ccc(cc2)C)c2cc(OC)ccc12
InChI:   InChI=1/C26H23N3O2/c1-17-7-9-19(10-8-17)25-23-16-29(15-18-5-4-6-20(13-18)30-2)24-12-11-21(31-3)14-22(24)26(23)28-27-25/h4-14,16H,15H2,1-3H3

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Potential Energy
Epot(MMFF94)=185.162 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: 0.0647704  Sterimol/B1: 3.70172  Sterimol/B2: 4.04164  Sterimol/B3: 4.81361
  Sterimol/B4: 8.59637  Sterimol/L: 18.1774 
 
 Surface and Volume Properties
  Accessible surface: 692.825  Positive charged surface: 445.026  Negative charged surface: 247.799  Volume: 403.25
  Hydrophobic surface: 604.524  Hydrophilic surface: 88.301
 
 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.