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ENAMINE-ZINC02642744

MMsINC code: MMs01269914

Type: Neutral
Formula: C16H23NO
SMILES:   O=C(N1CC(CCC1)C)c1ccc(cc1)C(C)C
InChI:   InChI=1/C16H23NO/c1-12(2)14-6-8-15(9-7-14)16(18)17-10-4-5-13(3)11-17/h6-9,12-13H,4-5,10-11H2,1-3H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=59.4755 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.366 g/mol  logS: -3.8853  SlogP: 3.6821  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0806829  Sterimol/B1: 1.98976  Sterimol/B2: 3.08754  Sterimol/B3: 3.56104
  Sterimol/B4: 7.45327  Sterimol/L: 14.5081 
 
 Surface and Volume Properties
  Accessible surface: 502.609  Positive charged surface: 357.076  Negative charged surface: 145.533  Volume: 267.125
  Hydrophobic surface: 409.251  Hydrophilic surface: 93.358
 
 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.