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TYGER-ZINC04204035

 MMsINC code: MMs03950632
Type: Ionized
Formula: C8H18N2+2
SMILES:   [NH2+]1CC2C(CC1)C[NH+](C2)C
InChI:   InChI=1/C8H16N2/c1-10-5-7-2-3-9-4-8(7)6-10/h7-9H,2-6H2,1H3/p+2/t7-,8-/m1/s1

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Potential Energy
Epot(MMFF94)=34.2576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 142.246 g/mol  logS: 0.1413  SlogP: -2.2858  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.145544  Sterimol/B1: 2.51693  Sterimol/B2: 3.49015  Sterimol/B3: 3.91329
  Sterimol/B4: 3.97976  Sterimol/L: 10.3822 
 
 Surface and Volume Properties
  Accessible surface: 345.272  Positive charged surface: 339.067  Negative charged surface: 6.20554  Volume: 163.5
  Hydrophobic surface: 245.046  Hydrophilic surface: 100.226
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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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MMs03950631
TYGER-ZINC04204035