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ASINEX-ZINC00099345

 MMsINC code: MMs00074646
Type: Tautomer
Formula: C19H22N2
SMILES:   [nH]1c2c(nc1C(C)c1ccc(cc1)CC(C)C)cccc2
InChI:   InChI=1/C19H22N2/c1-13(2)12-15-8-10-16(11-9-15)14(3)19-20-17-6-4-5-7-18(17)21-19/h4-11,13-14H,12H2,1-3H3,(H,20,21)/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.8234 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 278.399 g/mol  logS: -5.66068  SlogP: 4.91317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.105963  Sterimol/B1: 2.45061  Sterimol/B2: 3.76535  Sterimol/B3: 5.13442
  Sterimol/B4: 5.43935  Sterimol/L: 16.6772 
 
 Surface and Volume Properties
  Accessible surface: 555.622  Positive charged surface: 347.58  Negative charged surface: 208.042  Volume: 301.5
  Hydrophobic surface: 466.001  Hydrophilic surface: 89.621
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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:


MMs00074645
ASINEX-ZINC00099345