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CHEMDIV-ZINC00938178

 MMsINC code: MMs00859301
Type: Neutral
Formula: C17H24N2O
SMILES:   OC(CN1CCC(CC1)C)Cn1c2c(cccc2)cc1
InChI:   InChI=1/C17H24N2O/c1-14-6-9-18(10-7-14)12-16(20)13-19-11-8-15-4-2-3-5-17(15)19/h2-5,8,11,14,16,20H,6-7,9-10,12-13H2,1H3/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.5696 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 272.392 g/mol  logS: -2.53351  SlogP: 3.0005  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0740378  Sterimol/B1: 2.51199  Sterimol/B2: 3.42263  Sterimol/B3: 4.36532
  Sterimol/B4: 5.72901  Sterimol/L: 15.9191 
 
 Surface and Volume Properties
  Accessible surface: 537.984  Positive charged surface: 376.383  Negative charged surface: 156.162  Volume: 291.875
  Hydrophobic surface: 467.078  Hydrophilic surface: 70.906
 
 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


MMs00859302
CHEMDIV-ZINC00938178