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ENAMINE-ZINC06596796

MMsINC code: MMs01682375

Type: Neutral
Formula: C18H27NO
SMILES:   OC(CN1CC2(CC(CC1C2)(C)C)C)c1ccccc1
InChI:   InChI=1/C18H27NO/c1-17(2)9-15-10-18(3,12-17)13-19(15)11-16(20)14-7-5-4-6-8-14/h4-8,15-16,20H,9-13H2,1-3H3/t15-,16+,18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=104.691 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.42 g/mol  logS: -3.46709  SlogP: 3.7161  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.151984  Sterimol/B1: 2.64309  Sterimol/B2: 2.93357  Sterimol/B3: 4.90851
  Sterimol/B4: 6.74621  Sterimol/L: 14.0607 
 
 Surface and Volume Properties
  Accessible surface: 513.711  Positive charged surface: 351.681  Negative charged surface: 162.029  Volume: 296.125
  Hydrophobic surface: 438.042  Hydrophilic surface: 75.669
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs01682376
ENAMINE-ZINC06596796