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ENAMINE-ZINC05557947

MMsINC code: MMs01621528

Type: Neutral
Formula: C18H21NO2
SMILES:   O(C(C(=O)NCCc1ccccc1)C)c1cc(ccc1)C
InChI:   InChI=1/C18H21NO2/c1-14-7-6-10-17(13-14)21-15(2)18(20)19-12-11-16-8-4-3-5-9-16/h3-10,13,15H,11-12H2,1-2H3,(H,19,20)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=74.1366 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.371 g/mol  logS: -4.23833  SlogP: 3.12119  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553676  Sterimol/B1: 2.11149  Sterimol/B2: 3.53996  Sterimol/B3: 4.62036
  Sterimol/B4: 6.56617  Sterimol/L: 18.5836 
 
 Surface and Volume Properties
  Accessible surface: 582.38  Positive charged surface: 353.688  Negative charged surface: 228.692  Volume: 298.25
  Hydrophobic surface: 514.457  Hydrophilic surface: 67.923
 
 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.