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ASINEX-ZINC00231506

 MMsINC code: MMs00095060
Type: Neutral
Formula: C16H17NO2
SMILES:   O=[N+]([O-])c1cc(Cc2cc(ccc2C)C)c(cc1)C
InChI:   InChI=1/C16H17NO2/c1-11-4-5-12(2)14(8-11)9-15-10-16(17(18)19)7-6-13(15)3/h4-8,10H,9H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9536 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 255.317 g/mol  logS: -5.71325  SlogP: 4.11083  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.258805  Sterimol/B1: 2.36622  Sterimol/B2: 4.46681  Sterimol/B3: 5.63329
  Sterimol/B4: 6.44633  Sterimol/L: 12.4334 
 
 Surface and Volume Properties
  Accessible surface: 476.846  Positive charged surface: 254.264  Negative charged surface: 222.582  Volume: 256.25
  Hydrophobic surface: 399.238  Hydrophilic surface: 77.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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.