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PUBCHEM-ZINC01997393

 MMsINC code: MMs02840063
Type: Neutral
Formula: C13H18N2O
SMILES:   O(C)c1cc2c([nH]cc2C(C(N)C)C)cc1
InChI:   InChI=1/C13H18N2O/c1-8(9(2)14)12-7-15-13-5-4-10(16-3)6-11(12)13/h4-9,15H,14H2,1-3H3/t8-,9+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.9203 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 218.3 g/mol  logS: -1.98053  SlogP: 2.6272  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132982  Sterimol/B1: 2.30335  Sterimol/B2: 4.17743  Sterimol/B3: 4.59686
  Sterimol/B4: 5.94774  Sterimol/L: 12.895 
 
 Surface and Volume Properties
  Accessible surface: 448.256  Positive charged surface: 322.945  Negative charged surface: 122.818  Volume: 230.625
  Hydrophobic surface: 306.277  Hydrophilic surface: 141.979
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs02840064
PUBCHEM-ZINC01997393