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NCID-ZINC01674954

 MMsINC code: MMs02310335
Type: Tautomer
Formula: C10H24N2+2
SMILES:   [NH2+]([NH3+])C1CC(CCC1C(C)C)C
InChI:   InChI=1/C10H24N2/c1-7(2)9-5-4-8(3)6-10(9)12-11/h7-10H,4-6,12H2,1-3,11H3/q+2/t8-,9+,10-/m1/s1

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Potential Energy
Epot(MMFF94)=94.7776 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 172.316 g/mol  logS: -2.43162  SlogP: 0.1675  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.179011  Sterimol/B1: 3.30367  Sterimol/B2: 3.36671  Sterimol/B3: 3.38322
  Sterimol/B4: 6.32425  Sterimol/L: 11.3205 
 
 Surface and Volume Properties
  Accessible surface: 400.111  Positive charged surface: 337.74  Negative charged surface: 62.3716  Volume: 206.375
  Hydrophobic surface: 258.867  Hydrophilic surface: 141.244
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 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:


MMs02310334
NCID-ZINC01674954