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AURORAFEINCHEMIE-ZINC02598942

 MMsINC code: MMs00455140
Type: Tautomer
Formula: C8H20N2+2
SMILES:   [NH2+](CC1[NH+](CCC1)CC)C
InChI:   InChI=1/C8H18N2/c1-3-10-6-4-5-8(10)7-9-2/h8-9H,3-7H2,1-2H3/p+2/t8-/m0/s1

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Potential Energy
Epot(MMFF94)=52.5642 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 144.262 g/mol  logS: -0.08618  SlogP: -1.7532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109527  Sterimol/B1: 2.51955  Sterimol/B2: 2.84289  Sterimol/B3: 3.12156
  Sterimol/B4: 6.40003  Sterimol/L: 11.2927 
 
 Surface and Volume Properties
  Accessible surface: 374.232  Positive charged surface: 339.853  Negative charged surface: 34.3796  Volume: 174.25
  Hydrophobic surface: 278.91  Hydrophilic surface: 95.322
 
 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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Parent related molecule:


MMs00455139
AURORAFEINCHEMIE-ZINC02598942