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CHEMDIV-ZINC05545675

 MMsINC code: MMs00996565
Type: Tautomer
Formula: C19H22N2
SMILES:   n1c2c(n(Cc3cc(ccc3C)C)c1C(C)C)cccc2
InChI:   InChI=1/C19H22N2/c1-13(2)19-20-17-7-5-6-8-18(17)21(19)12-16-11-14(3)9-10-15(16)4/h5-11,13H,12H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.4836 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.399 g/mol  logS: -4.81016  SlogP: 5.09124  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158168  Sterimol/B1: 2.72745  Sterimol/B2: 4.35711  Sterimol/B3: 5.24005
  Sterimol/B4: 6.1812  Sterimol/L: 13.7512 
 
 Surface and Volume Properties
  Accessible surface: 511.395  Positive charged surface: 316.484  Negative charged surface: 194.912  Volume: 300.125
  Hydrophobic surface: 449.204  Hydrophilic surface: 62.191
 
 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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00996564
CHEMDIV-ZINC05545675