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CHEMBRIDGE-ZINC04842046

 MMsINC code: MMs00799312
Type: Ionized
Formula: C15H24N3O3+
SMILES:   O(CCCC[NH+]1CCN(CC1)C)c1cc([N+](=O)[O-])ccc1
InChI:   InChI=1/C15H23N3O3/c1-16-8-10-17(11-9-16)7-2-3-12-21-15-6-4-5-14(13-15)18(19)20/h4-6,13H,2-3,7-12H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=81.1842 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 294.375 g/mol  logS: -2.54926  SlogP: 0.5841  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219867  Sterimol/B1: 3.14956  Sterimol/B2: 3.36894  Sterimol/B3: 3.62267
  Sterimol/B4: 4.93759  Sterimol/L: 20.2921 
 
 Surface and Volume Properties
  Accessible surface: 578.424  Positive charged surface: 423.438  Negative charged surface: 154.986  Volume: 296.875
  Hydrophobic surface: 465.199  Hydrophilic surface: 113.225
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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MMs00799311
CHEMBRIDGE-ZINC04842046