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ASINEX-ZINC00243399

 MMsINC code: MMs00097842
Type: Tautomer
Formula: C14H18N2
SMILES:   n1c2c(cccc2)c(N)c(CC)c1CCC
InChI:   InChI=1/C14H18N2/c1-3-7-12-10(4-2)14(15)11-8-5-6-9-13(11)16-12/h5-6,8-9H,3-4,7H2,1-2H3,(H2,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.0008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.312 g/mol  logS: -3.40037  SlogP: 3.33184  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0815832  Sterimol/B1: 2.50516  Sterimol/B2: 2.94151  Sterimol/B3: 3.77624
  Sterimol/B4: 6.50628  Sterimol/L: 12.9982 
 
 Surface and Volume Properties
  Accessible surface: 445.21  Positive charged surface: 288.184  Negative charged surface: 151.848  Volume: 232.625
  Hydrophobic surface: 347.302  Hydrophilic surface: 97.908
 
 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:


MMs00097841
ASINEX-ZINC00243399