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IBS-ZINC04808304

 MMsINC code: MMs01894730
Type: Neutral
Formula: C16H22N2O
SMILES:   OC(CN1CCCCC1)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C16H22N2O/c1-12-16(13-7-3-4-8-14(13)17-12)15(19)11-18-9-5-2-6-10-18/h3-4,7-8,15,17,19H,2,5-6,9-11H2,1H3/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.6391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 258.365 g/mol  logS: -2.41123  SlogP: 3.09112  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0612442  Sterimol/B1: 2.18098  Sterimol/B2: 3.37678  Sterimol/B3: 3.62538
  Sterimol/B4: 8.19464  Sterimol/L: 14.6072 
 
 Surface and Volume Properties
  Accessible surface: 503.749  Positive charged surface: 344.712  Negative charged surface: 154.409  Volume: 269.25
  Hydrophobic surface: 442.773  Hydrophilic surface: 60.976
 
 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


MMs01894731
IBS-ZINC04808304