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CHEMDIV-ZINC00520794

 MMsINC code: MMs00854419
Type: Tautomer
Formula: C22H20N4
SMILES:   n12c(nc3c1cccc3)-c1c(NC2c2ccc(N(C)C)cc2)cccc1
InChI:   InChI=1/C22H20N4/c1-25(2)16-13-11-15(12-14-16)21-23-18-8-4-3-7-17(18)22-24-19-9-5-6-10-20(19)26(21)22/h3-14,21,23H,1-2H3/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.382 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 340.43 g/mol  logS: -5.90559  SlogP: 4.8372  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16667  Sterimol/B1: 3.67618  Sterimol/B2: 4.34171  Sterimol/B3: 5.19754
  Sterimol/B4: 8.43991  Sterimol/L: 13.6564 
 
 Surface and Volume Properties
  Accessible surface: 591.228  Positive charged surface: 390.636  Negative charged surface: 200.592  Volume: 342.625
  Hydrophobic surface: 543.903  Hydrophilic surface: 47.325
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 0
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Parent related molecule:


MMs00854418
CHEMDIV-ZINC00520794