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SIAL-ZINC04823325

 MMsINC code: MMs03926022
Type: Ionized
Formula: C11H19N2+
SMILES:   [NH+](CC)(CC)C1C=CCCC1C#N
InChI:   InChI=1/C11H18N2/c1-3-13(4-2)11-8-6-5-7-10(11)9-12/h6,8,10-11H,3-5,7H2,1-2H3/p+1/t10-,11-/m1/s1

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Potential Energy
Epot(MMFF94)=16.9166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 179.287 g/mol  logS: -1.30411  SlogP: 0.769484  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.26818  Sterimol/B1: 2.15618  Sterimol/B2: 3.7557  Sterimol/B3: 4.17289
  Sterimol/B4: 6.72874  Sterimol/L: 10.5737 
 
 Surface and Volume Properties
  Accessible surface: 403.563  Positive charged surface: 288.449  Negative charged surface: 115.114  Volume: 209.375
  Hydrophobic surface: 278.715  Hydrophilic surface: 124.848
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03926021
SIAL-ZINC04823325