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CHEMBRIDGE-ZINC04987247

 MMsINC code: MMs00820296
Type: Neutral
Formula: C16H18N2O2
SMILES:   O=[N+]([O-])c1ccccc1CN(CCc1ccccc1)C
InChI:   InChI=1/C16H18N2O2/c1-17(12-11-14-7-3-2-4-8-14)13-15-9-5-6-10-16(15)18(19)20/h2-10H,11-13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9871 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.332 g/mol  logS: -3.87593  SlogP: 3.53567  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0445898  Sterimol/B1: 2.30916  Sterimol/B2: 2.36944  Sterimol/B3: 3.97239
  Sterimol/B4: 6.79076  Sterimol/L: 16.325 
 
 Surface and Volume Properties
  Accessible surface: 509.964  Positive charged surface: 300.512  Negative charged surface: 209.452  Volume: 271.875
  Hydrophobic surface: 444.001  Hydrophilic surface: 65.963
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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


MMs00820297
CHEMBRIDGE-ZINC04987247