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ASINEX-ZINC04903186

MMsINC code: MMs00399780

Type: Neutral
Formula: C14H20N2O
SMILES:   O=C(NCN1CC(CCC1)C)c1ccccc1
InChI:   InChI=1/C14H20N2O/c1-12-6-5-9-16(10-12)11-15-14(17)13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3,(H,15,17)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=18.7495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.327 g/mol  logS: -2.09032  SlogP: 2.1058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0771452  Sterimol/B1: 2.53278  Sterimol/B2: 2.78351  Sterimol/B3: 4.34754
  Sterimol/B4: 5.72294  Sterimol/L: 15.0006 
 
 Surface and Volume Properties
  Accessible surface: 488.373  Positive charged surface: 340.665  Negative charged surface: 147.708  Volume: 248
  Hydrophobic surface: 419.719  Hydrophilic surface: 68.654
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.