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CHEMBRIDGE-ZINC00477459

 MMsINC code: MMs00629759
Type: Tautomer
Formula: C17H18N2
SMILES:   [nH]1c2c(nc1-c1ccc(cc1)C(C)(C)C)cccc2
InChI:   InChI=1/C17H18N2/c1-17(2,3)13-10-8-12(9-11-13)16-18-14-6-4-5-7-15(14)19-16/h4-11H,1-3H3,(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6665 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 250.345 g/mol  logS: -6.50982  SlogP: 4.5274  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0319199  Sterimol/B1: 2.37528  Sterimol/B2: 3.31275  Sterimol/B3: 4.59898
  Sterimol/B4: 4.87395  Sterimol/L: 15.7782 
 
 Surface and Volume Properties
  Accessible surface: 498.662  Positive charged surface: 297.219  Negative charged surface: 201.443  Volume: 265.625
  Hydrophobic surface: 411.546  Hydrophilic surface: 87.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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:


MMs00629758
CHEMBRIDGE-ZINC00477459