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ASINEX-ZINC04083889

 MMsINC code: MMs00302226
Type: Neutral
Formula: C14H16N2O2
SMILES:   OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)CC
InChI:   InChI=1/C14H16N2O2/c1-2-10-13-9(7-12(15-10)14(17)18)8-5-3-4-6-11(8)16-13/h3-6,10,12,15-16H,2,7H2,1H3,(H,17,18)/t10-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.6417 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.294 g/mol  logS: -2.27689  SlogP: 2.31337  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0692704  Sterimol/B1: 2.23252  Sterimol/B2: 2.52948  Sterimol/B3: 3.60857
  Sterimol/B4: 7.39069  Sterimol/L: 12.5648 
 
 Surface and Volume Properties
  Accessible surface: 463.245  Positive charged surface: 287.253  Negative charged surface: 170.217  Volume: 236.125
  Hydrophobic surface: 308.982  Hydrophilic surface: 154.263
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.