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IBS-ZINC05163598

 MMsINC code: MMs01926246
Type: Neutral
Formula: C17H22N2O
SMILES:   O=C(CN1CCCCC1CC)c1c2c([nH]c1)cccc2
InChI:   InChI=1/C17H22N2O/c1-2-13-7-5-6-10-19(13)12-17(20)15-11-18-16-9-4-3-8-14(15)16/h3-4,8-9,11,13,18H,2,5-7,10,12H2,1H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=67.9409 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.376 g/mol  logS: -3.16071  SlogP: 3.6151  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0580031  Sterimol/B1: 2.42631  Sterimol/B2: 2.60188  Sterimol/B3: 4.08687
  Sterimol/B4: 7.32079  Sterimol/L: 15.0832 
 
 Surface and Volume Properties
  Accessible surface: 529.776  Positive charged surface: 348.258  Negative charged surface: 174.76  Volume: 280.625
  Hydrophobic surface: 438.408  Hydrophilic surface: 91.368
 
 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


MMs01926247
IBS-ZINC05163598