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CHEMDIV-ZINC06752638

 MMsINC code: MMs01015838
Type: Tautomer
Formula: C18H20N2
SMILES:   n1c2c(n(CC(C)C)c1-c1cc(ccc1)C)cccc2
InChI:   InChI=1/C18H20N2/c1-13(2)12-20-17-10-5-4-9-16(17)19-18(20)15-8-6-7-14(3)11-15/h4-11,13H,12H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=61.5206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 264.372 g/mol  logS: -5.58892  SlogP: 4.93412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12508  Sterimol/B1: 2.84783  Sterimol/B2: 3.79123  Sterimol/B3: 4.85459
  Sterimol/B4: 7.27382  Sterimol/L: 14.1628 
 
 Surface and Volume Properties
  Accessible surface: 509.484  Positive charged surface: 315.175  Negative charged surface: 194.309  Volume: 284.875
  Hydrophobic surface: 452.034  Hydrophilic surface: 57.45
 
 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:


MMs01015837
CHEMDIV-ZINC06752638