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IBS-ZINC05219083

 MMsINC code: MMs01932491
Type: Neutral
Formula: C17H24N2O
SMILES:   OC(CN1CCC(CC1)C)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C17H24N2O/c1-12-7-9-19(10-8-12)11-16(20)17-13(2)18-15-6-4-3-5-14(15)17/h3-6,12,16,18,20H,7-11H2,1-2H3/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=52.4128 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.392 g/mol  logS: -2.92645  SlogP: 3.33712  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0486353  Sterimol/B1: 2.1487  Sterimol/B2: 3.31216  Sterimol/B3: 3.71979
  Sterimol/B4: 8.18251  Sterimol/L: 15.6821 
 
 Surface and Volume Properties
  Accessible surface: 532.2  Positive charged surface: 365.233  Negative charged surface: 162.858  Volume: 291.625
  Hydrophobic surface: 446.864  Hydrophilic surface: 85.336
 
 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


MMs01932492
IBS-ZINC05219083