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ENAMINE-ZINC07158535

MMsINC code: MMs01723574

Type: Neutral
Formula: C18H27NO
SMILES:   OC(CNC1CC2CCC1(C)C2(C)C)c1ccccc1
InChI:   InChI=1/C18H27NO/c1-17(2)14-9-10-18(17,3)16(11-14)19-12-15(20)13-7-5-4-6-8-13/h4-8,14-16,19-20H,9-12H2,1-3H3/t14-,15-,16+,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=106.045 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.42 g/mol  logS: -3.72592  SlogP: 3.6199  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.110182  Sterimol/B1: 3.75729  Sterimol/B2: 3.98536  Sterimol/B3: 4.12103
  Sterimol/B4: 4.18047  Sterimol/L: 15.763 
 
 Surface and Volume Properties
  Accessible surface: 529.911  Positive charged surface: 348.931  Negative charged surface: 180.98  Volume: 299.25
  Hydrophobic surface: 443.947  Hydrophilic surface: 85.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 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


MMs01723575
ENAMINE-ZINC07158535