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AURORAFEINCHEMIE-ZINC06780225

 MMsINC code: MMs00481983
Type: Neutral
Formula: C19H33NO
SMILES:   OC1CCC2C3C(CCC12C)C1(C(CC(N)CC1)CC3)C
InChI:   InChI=1/C19H33NO/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h12-17,21H,3-11,20H2,1-2H3/t12-,13+,14+,15+,16-,17+,18+,19+/m0/s1

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Potential Energy
Epot(MMFF94)=107.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.479 g/mol  logS: -4.54632  SlogP: 3.7173  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.275948  Sterimol/B1: 2.2575  Sterimol/B2: 4.2533  Sterimol/B3: 4.55828
  Sterimol/B4: 6.31991  Sterimol/L: 12.9158 
 
 Surface and Volume Properties
  Accessible surface: 490.06  Positive charged surface: 385.281  Negative charged surface: 104.779  Volume: 313.25
  Hydrophobic surface: 359.422  Hydrophilic surface: 130.638
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 8
 
 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


MMs00481984
AURORAFEINCHEMIE-ZINC06780225