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CHEMDIV-ZINC00292269

 MMsINC code: MMs00849192
Type: Ionized
Formula: C18H20N3O3+
SMILES:   Oc1ccc2c(n(c(C)c2[N+](=O)[O-])-c2ccccc2)c1C[NH+](C)C
InChI:   InChI=1/C18H19N3O3/c1-12-17(21(23)24)14-9-10-16(22)15(11-19(2)3)18(14)20(12)13-7-5-4-6-8-13/h4-10,22H,11H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.3602 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 326.376 g/mol  logS: -3.98138  SlogP: 2.46362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.225559  Sterimol/B1: 2.08564  Sterimol/B2: 3.66508  Sterimol/B3: 4.86343
  Sterimol/B4: 9.1614  Sterimol/L: 12.7309 
 
 Surface and Volume Properties
  Accessible surface: 528.006  Positive charged surface: 336.387  Negative charged surface: 187.011  Volume: 316.25
  Hydrophobic surface: 370.981  Hydrophilic surface: 157.025
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs00849191
CHEMDIV-ZINC00292269