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NCID-ZINC01586721

 MMsINC code: MMs02242737
Type: Neutral
Formula: C8H17N2+
SMILES:   [NH+]=1CCCNC=1C(CC)C
InChI:   InChI=1/C8H16N2/c1-3-7(2)8-9-5-4-6-10-8/h7H,3-6H2,1-2H3,(H,9,10)/p+1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=-17.1446 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 141.238 g/mol  logS: -1.11022  SlogP: -0.4951  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.206742  Sterimol/B1: 2.48322  Sterimol/B2: 3.00338  Sterimol/B3: 3.95347
  Sterimol/B4: 4.54995  Sterimol/L: 10.8697 
 
 Surface and Volume Properties
  Accessible surface: 365.415  Positive charged surface: 310.753  Negative charged surface: 54.6618  Volume: 163.875
  Hydrophobic surface: 271.242  Hydrophilic surface: 94.173
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs02242738
NCID-ZINC01586721