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ASINEX-ZINC00058527

 MMsINC code: MMs00066548
Type: Neutral
Formula: C16H20N2O2
SMILES:   Oc1c2ncccc2c(cc1CN1CCCC1)COC
InChI:   InChI=1/C16H20N2O2/c1-20-11-13-9-12(10-18-7-2-3-8-18)16(19)15-14(13)5-4-6-17-15/h4-6,9,19H,2-3,7-8,10-11H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.8123 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.348 g/mol  logS: -2.1515  SlogP: 3.2154  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0933134  Sterimol/B1: 2.37242  Sterimol/B2: 3.52472  Sterimol/B3: 4.03109
  Sterimol/B4: 9.96813  Sterimol/L: 13.6168 
 
 Surface and Volume Properties
  Accessible surface: 527.073  Positive charged surface: 424.274  Negative charged surface: 96.8347  Volume: 273.125
  Hydrophobic surface: 459.668  Hydrophilic surface: 67.405
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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


MMs00066549
ASINEX-ZINC00058527