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CHEMDIV-ZINC02690135

 MMsINC code: MMs00884361
Type: Neutral
Formula: C25H21N3O2
SMILES:   O(C)c1ccc(cc1)CN1C=C2C(=NN=C2c2ccccc2)c2cc(OC)ccc12
InChI:   InChI=1/C25H21N3O2/c1-29-19-10-8-17(9-11-19)15-28-16-22-24(18-6-4-3-5-7-18)26-27-25(22)21-14-20(30-2)12-13-23(21)28/h3-14,16H,15H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=181.875 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.462 g/mol  logS: -6.46641  SlogP: 5.0813  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0878663  Sterimol/B1: 2.10106  Sterimol/B2: 2.33427  Sterimol/B3: 5.58989
  Sterimol/B4: 11.5516  Sterimol/L: 16.9671 
 
 Surface and Volume Properties
  Accessible surface: 666.467  Positive charged surface: 421.38  Negative charged surface: 245.087  Volume: 382.625
  Hydrophobic surface: 577.648  Hydrophilic surface: 88.819
 
 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.