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ASINEX-ZINC04503360

 MMsINC code: MMs00344801
Type: Ionized
Formula: C8H17N2O2+
SMILES:   O=C([O-])C[NH2+]C1CC[NH+](CC1)C
InChI:   InChI=1/C8H16N2O2/c1-10-4-2-7(3-5-10)9-6-8(11)12/h7,9H,2-6H2,1H3,(H,11,12)/p+1

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Potential Energy
Epot(MMFF94)=15.1659 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.236 g/mol  logS: -0.01526  SlogP: -4.0232  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.11371  Sterimol/B1: 3.05586  Sterimol/B2: 3.16232  Sterimol/B3: 3.39404
  Sterimol/B4: 4.55447  Sterimol/L: 12.0388 
 
 Surface and Volume Properties
  Accessible surface: 374.539  Positive charged surface: 303.334  Negative charged surface: 71.2046  Volume: 177.75
  Hydrophobic surface: 216.31  Hydrophilic surface: 158.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 2  Basic groups: 2
  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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Parent related molecule:


MMs00344800
ASINEX-ZINC04503360