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ENAMINE-ZINC03506037

 MMsINC code: MMs01479793
Type: Neutral
Formula: C23H21N3O2
SMILES:   O(CC(=O)N)c1ccc(cc1)C(NN=C(c1ccccc1)c1ccccc1)=C
InChI:   InChI=1/C23H21N3O2/c1-17(18-12-14-21(15-13-18)28-16-22(24)27)25-26-23(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-15,25H,1,16H2,(H2,24,27)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.653 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.44 g/mol  logS: -5.90837  SlogP: 3.5636  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.015498  Sterimol/B1: 2.30593  Sterimol/B2: 2.95081  Sterimol/B3: 3.07152
  Sterimol/B4: 9.54699  Sterimol/L: 20.1805 
 
 Surface and Volume Properties
  Accessible surface: 668.753  Positive charged surface: 372.084  Negative charged surface: 296.668  Volume: 368.75
  Hydrophobic surface: 497.63  Hydrophilic surface: 171.123
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.