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CHEMBRIDGE-ZINC01227767

 MMsINC code: MMs00691411
Type: Ionized
Formula: C19H24N3O5+
SMILES:   O(C)c1cc(cc([N+](=O)[O-])c1O)C[NH+]1CCN(CC1)c1ccc(OC)cc1
InChI:   InChI=1/C19H23N3O5/c1-26-16-5-3-15(4-6-16)21-9-7-20(8-10-21)13-14-11-17(22(24)25)19(23)18(12-14)27-2/h3-6,11-12,23H,7-10,13H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=132.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.417 g/mol  logS: -3.63157  SlogP: 1.4891  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0467903  Sterimol/B1: 3.18564  Sterimol/B2: 4.06814  Sterimol/B3: 5.293
  Sterimol/B4: 5.84612  Sterimol/L: 19.4102 
 
 Surface and Volume Properties
  Accessible surface: 642.585  Positive charged surface: 462.271  Negative charged surface: 180.314  Volume: 354.375
  Hydrophobic surface: 485.922  Hydrophilic surface: 156.663
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00691410
CHEMBRIDGE-ZINC01227767