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CHEMDIV-ZINC00209452

 MMsINC code: MMs00840140
Type: Tautomer
Formula: C15H18N2
SMILES:   [nH]1c2cc(ccc2nc1C1CCC(=CC1)C)C
InChI:   InChI=1/C15H18N2/c1-10-3-6-12(7-4-10)15-16-13-8-5-11(2)9-14(13)17-15/h3,5,8-9,12H,4,6-7H2,1-2H3,(H,16,17)/t12-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=34.4155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.323 g/mol  logS: -3.28403  SlogP: 4.08512  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0457471  Sterimol/B1: 2.48366  Sterimol/B2: 2.80027  Sterimol/B3: 3.82381
  Sterimol/B4: 5.15696  Sterimol/L: 15.6418 
 
 Surface and Volume Properties
  Accessible surface: 477.185  Positive charged surface: 316.815  Negative charged surface: 160.369  Volume: 241.25
  Hydrophobic surface: 424.146  Hydrophilic surface: 53.039
 
 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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Parent related molecule:


MMs00840139
CHEMDIV-ZINC00209452