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IBS-ZINC01900163

 MMsINC code: MMs01780194
Type: Neutral
Formula: C10H24N4+2
SMILES:   [NH+](=C\CC(C)C)/CCCCNC(=[NH2+])N
InChI:   InChI=1/C10H22N4/c1-9(2)5-8-13-6-3-4-7-14-10(11)12/h8-9H,3-7H2,1-2H3,(H4,11,12,14)/p+2/b13-8+

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Potential Energy
Epot(MMFF94)=-49.3307 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 200.33 g/mol  logS: -1.63273  SlogP: -2.3725  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0320116  Sterimol/B1: 2.22812  Sterimol/B2: 2.43325  Sterimol/B3: 3.98438
  Sterimol/B4: 4.37252  Sterimol/L: 17.5986 
 
 Surface and Volume Properties
  Accessible surface: 502.117  Positive charged surface: 430.098  Negative charged surface: 72.0187  Volume: 230
  Hydrophobic surface: 292.048  Hydrophilic surface: 210.069
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  Chiral centers: 0
 
 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


MMs01780198
IBS-ZINC01900163


MMs01780199
IBS-ZINC01900163


MMs01780195
IBS-ZINC01900163


MMs01780196
IBS-ZINC01900163


MMs01780197
IBS-ZINC01900163