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ENAMINE-ZINC06587780

MMsINC code: MMs01679225

Type: Neutral
Formula: C18H28N2O
SMILES:   O=C(NC1CCCC(C)C1C)CNCCc1ccccc1
InChI:   InChI=1/C18H28N2O/c1-14-7-6-10-17(15(14)2)20-18(21)13-19-12-11-16-8-4-3-5-9-16/h3-5,8-9,14-15,17,19H,6-7,10-13H2,1-2H3,(H,20,21)/t14-,15+,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=62.282 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 288.435 g/mol  logS: -3.54755  SlogP: 2.75957  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0592272  Sterimol/B1: 2.52522  Sterimol/B2: 3.10468  Sterimol/B3: 5.2733
  Sterimol/B4: 5.72189  Sterimol/L: 18.2273 
 
 Surface and Volume Properties
  Accessible surface: 587.55  Positive charged surface: 410.627  Negative charged surface: 176.923  Volume: 316.875
  Hydrophobic surface: 502.777  Hydrophilic surface: 84.773
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.