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ASINEX-ZINC00196874

 MMsINC code: MMs00090355
Type: Neutral
Formula: C17H18N2O3
SMILES:   O1CCc2c(cccc2)C1CNCc1ccc([N+](=O)[O-])cc1
InChI:   InChI=1/C17H18N2O3/c20-19(21)15-7-5-13(6-8-15)11-18-12-17-16-4-2-1-3-14(16)9-10-22-17/h1-8,17-18H,9-12H2/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.2092 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 298.342 g/mol  logS: -4.01002  SlogP: 3.36027  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453047  Sterimol/B1: 3.31703  Sterimol/B2: 3.4022  Sterimol/B3: 3.43186
  Sterimol/B4: 6.19128  Sterimol/L: 17.5264 
 
 Surface and Volume Properties
  Accessible surface: 554.503  Positive charged surface: 321.536  Negative charged surface: 232.967  Volume: 286.875
  Hydrophobic surface: 447.177  Hydrophilic surface: 107.326
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00090356
ASINEX-ZINC00196874