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OAKWOOD-ZINC04298638

 MMsINC code: MMs02552300
Type: Ionized
Formula: C7H15N2O+
SMILES:   O=C(NC1CCC[NH2+]C1)C
InChI:   InChI=1/C7H14N2O/c1-6(10)9-7-3-2-4-8-5-7/h7-8H,2-5H2,1H3,(H,9,10)/p+1/t7-/m1/s1

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Potential Energy
Epot(MMFF94)=9.83381 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 143.21 g/mol  logS: -0.0654  SlogP: -1.1517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977922  Sterimol/B1: 2.78408  Sterimol/B2: 3.01315  Sterimol/B3: 3.55556
  Sterimol/B4: 3.69376  Sterimol/L: 11.386 
 
 Surface and Volume Properties
  Accessible surface: 350.939  Positive charged surface: 286.951  Negative charged surface: 63.9881  Volume: 153.5
  Hydrophobic surface: 245.902  Hydrophilic surface: 105.037
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  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:


MMs02552299
OAKWOOD-ZINC04298638