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PUBCHEM-ZINC02954867

 MMsINC code: MMs02966271
Type: Ionized
Formula: C15H24N3O4+
SMILES:   O(CCOCC[NH+]1CCN(CC1)C)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H23N3O4/c1-16-6-8-17(9-7-16)10-11-21-12-13-22-15-5-3-2-4-14(15)18(19)20/h2-5H,6-13H2,1H3/p+1

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Potential Energy
Epot(MMFF94)=96.5177 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 310.374 g/mol  logS: -2.28836  SlogP: -0.1795  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.172684  Sterimol/B1: 2.16428  Sterimol/B2: 3.15466  Sterimol/B3: 5.47755
  Sterimol/B4: 7.71018  Sterimol/L: 14.4885 
 
 Surface and Volume Properties
  Accessible surface: 572.103  Positive charged surface: 435.571  Negative charged surface: 136.532  Volume: 303.875
  Hydrophobic surface: 480.176  Hydrophilic surface: 91.927
 
 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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Parent related molecule:


MMs02966270
PUBCHEM-ZINC02954867