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CHEMBRIDGE-ZINC02885673

 MMsINC code: MMs00735762
Type: Ionized
Formula: C15H23N2O3+
SMILES:   O(CCCC[NH+]1CCCCC1)c1ccccc1[N+](=O)[O-]
InChI:   InChI=1/C15H22N2O3/c18-17(19)14-8-2-3-9-15(14)20-13-7-6-12-16-10-4-1-5-11-16/h2-3,8-9H,1,4-7,10-13H2/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.6521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 279.36 g/mol  logS: -3.25668  SlogP: 1.8226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0335806  Sterimol/B1: 3.18459  Sterimol/B2: 3.29971  Sterimol/B3: 3.3287
  Sterimol/B4: 5.89997  Sterimol/L: 17.5975 
 
 Surface and Volume Properties
  Accessible surface: 553.646  Positive charged surface: 382.142  Negative charged surface: 171.504  Volume: 280.125
  Hydrophobic surface: 450.016  Hydrophilic surface: 103.63
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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:


MMs00735761
CHEMBRIDGE-ZINC02885673