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IBS-ZINC04863265

 MMsINC code: MMs01902781
Type: Tautomer
Formula: C13H22N+
SMILES:   [NH+](=C/CC)/C12CC3CC(C1)CC(C2)C3
InChI:   InChI=1/C13H21N/c1-2-3-14-13-7-10-4-11(8-13)6-12(5-10)9-13/h3,10-12H,2,4-9H2,1H3/p+1/b14-3-/t10-,11+,12-,13-

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Potential Energy
Epot(MMFF94)=41.5765 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 192.326 g/mol  logS: -2.72908  SlogP: 1.5166  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.252307  Sterimol/B1: 3.08306  Sterimol/B2: 3.53834  Sterimol/B3: 4.39133
  Sterimol/B4: 4.73626  Sterimol/L: 11.4688 
 
 Surface and Volume Properties
  Accessible surface: 403.72  Positive charged surface: 343.182  Negative charged surface: 60.5387  Volume: 216
  Hydrophobic surface: 355.764  Hydrophilic surface: 47.956
 
 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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Parent related molecule:


MMs01902780
IBS-ZINC04863265