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ASINEX-ZINC00798544

MMsINC code: MMs00169006

Type: Neutral
Formula: C19H20N2O2
SMILES:   O=C(N1CCC(CC1)C(=O)N)c1ccc(cc1)-c1ccccc1
InChI:   InChI=1/C19H20N2O2/c20-18(22)16-10-12-21(13-11-16)19(23)17-8-6-15(7-9-17)14-4-2-1-3-5-14/h1-9,16H,10-13H2,(H2,20,22)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.9965 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 308.381 g/mol  logS: -4.43882  SlogP: 2.6911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066013  Sterimol/B1: 3.07842  Sterimol/B2: 3.43177  Sterimol/B3: 3.74827
  Sterimol/B4: 5.92319  Sterimol/L: 17.0797 
 
 Surface and Volume Properties
  Accessible surface: 555.292  Positive charged surface: 330.923  Negative charged surface: 215.099  Volume: 303.125
  Hydrophobic surface: 422.395  Hydrophilic surface: 132.897
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.