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PUBCHEM-ZINC00409780

MMsINC code: MMs02678161

Type: Neutral
Formula: C14H21NO
SMILES:   O=C(N(CC)CC)C(Cc1ccccc1)C
InChI:   InChI=1/C14H21NO/c1-4-15(5-2)14(16)12(3)11-13-9-7-6-8-10-13/h6-10,12H,4-5,11H2,1-3H3/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=47.7898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.328 g/mol  logS: -2.2246  SlogP: 2.73357  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.111127  Sterimol/B1: 2.63165  Sterimol/B2: 3.77301  Sterimol/B3: 4.35922
  Sterimol/B4: 4.7508  Sterimol/L: 13.8657 
 
 Surface and Volume Properties
  Accessible surface: 462.51  Positive charged surface: 302.097  Negative charged surface: 160.413  Volume: 243.625
  Hydrophobic surface: 386.438  Hydrophilic surface: 76.072
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.