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AURORAFEINCHEMIE-ZINC02116410

 MMsINC code: MMs00450624
Type: Neutral
Formula: C18H36N+
SMILES:   [NH2+](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/p+1/b17-11-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=32.0681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 266.493 g/mol  logS: -4.18886  SlogP: 4.3148  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0447626  Sterimol/B1: 3.01283  Sterimol/B2: 3.98783  Sterimol/B3: 5.41641
  Sterimol/B4: 5.47501  Sterimol/L: 17.7052 
 
 Surface and Volume Properties
  Accessible surface: 624.332  Positive charged surface: 466.232  Negative charged surface: 158.1  Volume: 338.125
  Hydrophobic surface: 525.722  Hydrophilic surface: 98.61
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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


MMs00450625
AURORAFEINCHEMIE-ZINC02116410