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ASINEX-ZINC01771934

 MMsINC code: MMs00256725
Type: Tautomer
Formula: C14H16N2
SMILES:   n1c2c(cc(cc2)C)c(NCC=C)cc1C
InChI:   InChI=1/C14H16N2/c1-4-7-15-14-9-11(3)16-13-6-5-10(2)8-12(13)14/h4-6,8-9H,1,7H2,2-3H3,(H,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.9535 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 212.296 g/mol  logS: -3.05342  SlogP: 3.44954  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0341909  Sterimol/B1: 2.16257  Sterimol/B2: 2.65708  Sterimol/B3: 2.75959
  Sterimol/B4: 8.89384  Sterimol/L: 12.7393 
 
 Surface and Volume Properties
  Accessible surface: 464.503  Positive charged surface: 284.675  Negative charged surface: 174.518  Volume: 229.75
  Hydrophobic surface: 382.499  Hydrophilic surface: 82.004
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs00256724
ASINEX-ZINC01771934