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AURORAFEINCHEMIE-ZINC02116410

 MMsINC code: MMs00450625
Type: Tautomer
Formula: C18H35N
SMILES:   N(CC(C\C=C(/CCC=C(C)C)\C)(C)C)CC(C)C
InChI:   InChI=1/C18H35N/c1-15(2)9-8-10-17(5)11-12-18(6,7)14-19-13-16(3)4/h9,11,16,19H,8,10,12-14H2,1-7H3/b17-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0238 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 265.485 g/mol  logS: -4.21325  SlogP: 5.341  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0643649  Sterimol/B1: 2.88885  Sterimol/B2: 3.70979  Sterimol/B3: 4.06664
  Sterimol/B4: 7.16548  Sterimol/L: 17.3929 
 
 Surface and Volume Properties
  Accessible surface: 603.43  Positive charged surface: 443.736  Negative charged surface: 159.694  Volume: 331.5
  Hydrophobic surface: 509.342  Hydrophilic surface: 94.088
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00450624
AURORAFEINCHEMIE-ZINC02116410