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IBS-ZINC04785560

 MMsINC code: MMs01893034
Type: Neutral
Formula: C14H16N2O
SMILES:   O=C(CN1CCCC1)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H16N2O/c17-14(10-16-7-3-4-8-16)12-9-15-13-6-2-1-5-11(12)13/h1-2,5-6,9,15H,3-4,7-8,10H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.2939 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.295 g/mol  logS: -2.42996  SlogP: 2.4464  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0344942  Sterimol/B1: 2.51094  Sterimol/B2: 2.88906  Sterimol/B3: 3.40277
  Sterimol/B4: 6.00315  Sterimol/L: 14.8747 
 
 Surface and Volume Properties
  Accessible surface: 458.439  Positive charged surface: 303.324  Negative charged surface: 149.272  Volume: 232.875
  Hydrophobic surface: 387.203  Hydrophilic surface: 71.236
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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


MMs01893035
IBS-ZINC04785560