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NCID-ZINC01592046

 MMsINC code: MMs02246608
Type: Neutral
Formula: C19H25NO2
SMILES:   Oc1c(cc(cc1C[N+]([O-])(C)C)C(C)(C)C)-c1ccccc1
InChI:   InChI=1/C19H25NO2/c1-19(2,3)16-11-15(13-20(4,5)22)18(21)17(12-16)14-9-7-6-8-10-14/h6-12,21H,13H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 299.414 g/mol  logS: -5.67363  SlogP: 4.6973  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132168  Sterimol/B1: 2.40126  Sterimol/B2: 3.21254  Sterimol/B3: 4.71158
  Sterimol/B4: 8.67266  Sterimol/L: 13.7296 
 
 Surface and Volume Properties
  Accessible surface: 549.683  Positive charged surface: 385.479  Negative charged surface: 160.795  Volume: 317.25
  Hydrophobic surface: 449.125  Hydrophilic surface: 100.558
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.