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ASINEX-ZINC00243398

 MMsINC code: MMs00097840
Type: Tautomer
Formula: C15H18N2
SMILES:   n1c2c(cc(cc2C)C)c(N)c2CCCCc12
InChI:   InChI=1/C15H18N2/c1-9-7-10(2)15-12(8-9)14(16)11-5-3-4-6-13(11)17-15/h7-8H,3-6H2,1-2H3,(H2,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7025 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 226.323 g/mol  logS: -3.4175  SlogP: 3.31258  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0333751  Sterimol/B1: 2.94125  Sterimol/B2: 2.97001  Sterimol/B3: 3.3856
  Sterimol/B4: 6.25687  Sterimol/L: 13.2347 
 
 Surface and Volume Properties
  Accessible surface: 452.804  Positive charged surface: 319.776  Negative charged surface: 127.718  Volume: 237.125
  Hydrophobic surface: 401.056  Hydrophilic surface: 51.748
 
 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:


MMs00097839
ASINEX-ZINC00243398