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ASINEX-ZINC00938176

 MMsINC code: MMs00226324
Type: Neutral
Formula: C16H22N2O
SMILES:   OC(CN1CCCCC1)Cn1c2c(cccc2)cc1
InChI:   InChI=1/C16H22N2O/c19-15(12-17-9-4-1-5-10-17)13-18-11-8-14-6-2-3-7-16(14)18/h2-3,6-8,11,15,19H,1,4-5,9-10,12-13H2/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.8953 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.365 g/mol  logS: -2.01829  SlogP: 2.7545  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.094083  Sterimol/B1: 2.7396  Sterimol/B2: 3.36398  Sterimol/B3: 4.72112
  Sterimol/B4: 5.70669  Sterimol/L: 14.9708 
 
 Surface and Volume Properties
  Accessible surface: 516.823  Positive charged surface: 359.551  Negative charged surface: 151.429  Volume: 273
  Hydrophobic surface: 474.476  Hydrophilic surface: 42.347
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs00226325
ASINEX-ZINC00938176