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CHEMBRIDGE-ZINC05018822

 MMsINC code: MMs00827563
Type: Ionized
Formula: C14H23N4O4+
SMILES:   O1CCN(CC1)c1cc(NCC[NH2+]CCO)ccc1[N+](=O)[O-]
InChI:   InChI=1/C14H22N4O4/c19-8-5-15-3-4-16-12-1-2-13(18(20)21)14(11-12)17-6-9-22-10-7-17/h1-2,11,15-16,19H,3-10H2/p+1

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Potential Energy
Epot(MMFF94)=118.039 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 311.362 g/mol  logS: -1.73047  SlogP: -0.601  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0393106  Sterimol/B1: 3.2999  Sterimol/B2: 3.3852  Sterimol/B3: 3.48679
  Sterimol/B4: 5.96646  Sterimol/L: 17.8294 
 
 Surface and Volume Properties
  Accessible surface: 572.771  Positive charged surface: 440.899  Negative charged surface: 131.872  Volume: 295.25
  Hydrophobic surface: 389.153  Hydrophilic surface: 183.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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:


MMs00827562
CHEMBRIDGE-ZINC05018822