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ENAMINE-ZINC02649246

 MMsINC code: MMs01274215
Type: Neutral
Formula: C13H25N2+
SMILES:   [NH+](CCCC(n1cccc1)C)(CC)CC
InChI:   InChI=1/C13H24N2/c1-4-14(5-2)10-8-9-13(3)15-11-6-7-12-15/h6-7,11-13H,4-5,8-10H2,1-3H3/p+1/t13-/m0/s1

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Potential Energy
Epot(MMFF94)=19.2645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 209.357 g/mol  logS: -0.98078  SlogP: 1.8495  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0824239  Sterimol/B1: 2.49195  Sterimol/B2: 2.70979  Sterimol/B3: 4.12076
  Sterimol/B4: 5.5803  Sterimol/L: 14.863 
 
 Surface and Volume Properties
  Accessible surface: 492.047  Positive charged surface: 355.082  Negative charged surface: 136.965  Volume: 253.875
  Hydrophobic surface: 379.905  Hydrophilic surface: 112.142
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01274216
ENAMINE-ZINC02649246