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IBS-ZINC05215631

 MMsINC code: MMs01931884
Type: Neutral
Formula: C14H20N2O
SMILES:   OC(CN(CC)CC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H20N2O/c1-3-16(4-2)10-14(17)12-9-15-13-8-6-5-7-11(12)13/h5-9,14-15,17H,3-4,10H2,1-2H3/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.9064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.327 g/mol  logS: -1.99811  SlogP: 2.6386  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0691295  Sterimol/B1: 2.70869  Sterimol/B2: 3.66766  Sterimol/B3: 4.34343
  Sterimol/B4: 5.02667  Sterimol/L: 13.9483 
 
 Surface and Volume Properties
  Accessible surface: 463.661  Positive charged surface: 302.006  Negative charged surface: 157.28  Volume: 246.875
  Hydrophobic surface: 339.879  Hydrophilic surface: 123.782
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01931885
IBS-ZINC05215631