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CHEMDIV-ZINC00106243

 MMsINC code: MMs00833016
Type: Ionized
Formula: C17H27N2O2+
SMILES:   OC(Cn1c2c(cccc2)c(C)c1C)C[NH2+]C(CC)CO
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/p+1/t14-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.921 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 291.415 g/mol  logS: -1.9091  SlogP: 1.21974  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828037  Sterimol/B1: 2.36548  Sterimol/B2: 5.27511  Sterimol/B3: 5.46535
  Sterimol/B4: 5.54078  Sterimol/L: 15.8729 
 
 Surface and Volume Properties
  Accessible surface: 577.329  Positive charged surface: 406.121  Negative charged surface: 165.687  Volume: 315.125
  Hydrophobic surface: 471.167  Hydrophilic surface: 106.162
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00833015
CHEMDIV-ZINC00106243