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ASINEX-ZINC01766093

 MMsINC code: MMs00256525
Type: Neutral
Formula: C16H22N2O
SMILES:   Oc1c2c(nc(C)c1CN(CCCC)C)cccc2
InChI:   InChI=1/C16H22N2O/c1-4-5-10-18(3)11-14-12(2)17-15-9-7-6-8-13(15)16(14)19/h6-9H,4-5,10-11H2,1-3H3,(H,17,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.3003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.365 g/mol  logS: -2.84051  SlogP: 3.74712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735494  Sterimol/B1: 2.09907  Sterimol/B2: 3.96749  Sterimol/B3: 4.58361
  Sterimol/B4: 5.05072  Sterimol/L: 16.6729 
 
 Surface and Volume Properties
  Accessible surface: 519.811  Positive charged surface: 371.592  Negative charged surface: 143.095  Volume: 277.125
  Hydrophobic surface: 442.329  Hydrophilic surface: 77.482
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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


MMs00256526
ASINEX-ZINC01766093