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CHEMDIV-ZINC00106243

 MMsINC code: MMs00833015
Type: Neutral
Formula: C17H26N2O2
SMILES:   OC(CNC(CC)CO)Cn1c2c(cccc2)c(C)c1C
InChI:   InChI=1/C17H26N2O2/c1-4-14(11-20)18-9-15(21)10-19-13(3)12(2)16-7-5-6-8-17(16)19/h5-8,14-15,18,20-21H,4,9-11H2,1-3H3/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.6913 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 290.407 g/mol  logS: -1.93349  SlogP: 2.24594  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0652873  Sterimol/B1: 2.44882  Sterimol/B2: 4.78009  Sterimol/B3: 5.1226
  Sterimol/B4: 5.85282  Sterimol/L: 15.4904 
 
 Surface and Volume Properties
  Accessible surface: 573.69  Positive charged surface: 392.872  Negative charged surface: 175.042  Volume: 308.625
  Hydrophobic surface: 462.591  Hydrophilic surface: 111.099
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00833016
CHEMDIV-ZINC00106243