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PUBCHEM-ZINC02037556

 MMsINC code: MMs02862038
Type: Neutral
Formula: C13H18N2O
SMILES:   O(C)c1cc2c([nH]cc2CC(NC)C)cc1
InChI:   InChI=1/C13H18N2O/c1-9(14-2)6-10-8-15-13-5-4-11(16-3)7-12(10)13/h4-5,7-9,14-15H,6H2,1-3H3/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.1174 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.3 g/mol  logS: -1.85434  SlogP: 2.32687  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.122614  Sterimol/B1: 2.78089  Sterimol/B2: 3.49752  Sterimol/B3: 4.54453
  Sterimol/B4: 5.90992  Sterimol/L: 12.6314 
 
 Surface and Volume Properties
  Accessible surface: 456.865  Positive charged surface: 352.448  Negative charged surface: 101.04  Volume: 232.25
  Hydrophobic surface: 368.002  Hydrophilic surface: 88.863
 
 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


MMs02862039
PUBCHEM-ZINC02037556