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ASINEX-ZINC05003786

 MMsINC code: MMs00433282
Type: Neutral
Formula: C23H20N2O3
SMILES:   O1CCN(CC1)c1c2c3c(cc1)C(=O)N(Cc1ccccc1)C(=O)c3ccc2
InChI:   InChI=1/C23H20N2O3/c26-22-18-8-4-7-17-20(24-11-13-28-14-12-24)10-9-19(21(17)18)23(27)25(22)15-16-5-2-1-3-6-16/h1-10H,11-15H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 372.424 g/mol  logS: -5.7994  SlogP: 3.739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0906018  Sterimol/B1: 2.3514  Sterimol/B2: 3.49354  Sterimol/B3: 5.66766
  Sterimol/B4: 6.63626  Sterimol/L: 16.5326 
 
 Surface and Volume Properties
  Accessible surface: 604.556  Positive charged surface: 391.225  Negative charged surface: 203.899  Volume: 354.625
  Hydrophobic surface: 523.553  Hydrophilic surface: 81.003
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.