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ASINEX-ZINC04838372

 MMsINC code: MMs00376672
Type: Neutral
Formula: C20H19NO2
SMILES:   O=C1N(C2CCCCC2)C(=O)c2c3c1ccc1CCc(c13)cc2
InChI:   InChI=1/C20H19NO2/c22-19-15-10-8-12-6-7-13-9-11-16(18(15)17(12)13)20(23)21(19)14-4-2-1-3-5-14/h8-11,14H,1-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.2194 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.377 g/mol  logS: -6.12955  SlogP: 3.86704  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0574097  Sterimol/B1: 2.46856  Sterimol/B2: 3.62444  Sterimol/B3: 3.62508
  Sterimol/B4: 7.37905  Sterimol/L: 15.1746 
 
 Surface and Volume Properties
  Accessible surface: 512.462  Positive charged surface: 336.467  Negative charged surface: 164.924  Volume: 296.625
  Hydrophobic surface: 466.134  Hydrophilic surface: 46.328
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  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.