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IBS-ZINC00501414

 MMsINC code: MMs01741434
Type: Tautomer
Formula: C13H18N2
SMILES:   n1c2c(n(CCC(C)C)c1C)cccc2
InChI:   InChI=1/C13H18N2/c1-10(2)8-9-15-11(3)14-12-6-4-5-7-13(12)15/h4-7,10H,8-9H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=28.6457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 202.301 g/mol  logS: -3.2503  SlogP: 3.65722  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827388  Sterimol/B1: 2.42358  Sterimol/B2: 3.15134  Sterimol/B3: 3.19296
  Sterimol/B4: 7.44385  Sterimol/L: 12.9564 
 
 Surface and Volume Properties
  Accessible surface: 443.262  Positive charged surface: 282.806  Negative charged surface: 160.456  Volume: 225.5
  Hydrophobic surface: 376.664  Hydrophilic surface: 66.598
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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:


MMs01741433
IBS-ZINC00501414