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PUBCHEM-ZINC01567192

 MMsINC code: MMs02814694
Type: Neutral
Formula: C13H23N4O2+
SMILES:   O=[N+]([O-])c1nccn1CCCC[N+]1(CCCCC1)C
InChI:   InChI=1/C13H23N4O2/c1-17(10-4-2-5-11-17)12-6-3-8-15-9-7-14-13(15)16(18)19/h7,9H,2-6,8,10-12H2,1H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.7774 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 267.353 g/mol  logS: -2.20028  SlogP: 2.4684  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0761966  Sterimol/B1: 2.45196  Sterimol/B2: 2.53793  Sterimol/B3: 4.26578
  Sterimol/B4: 6.2904  Sterimol/L: 15.5824 
 
 Surface and Volume Properties
  Accessible surface: 502.72  Positive charged surface: 369.085  Negative charged surface: 133.636  Volume: 263.25
  Hydrophobic surface: 358.727  Hydrophilic surface: 143.993
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules: no related molecules available.