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CHEMDIV-ZINC00201187

 MMsINC code: MMs00838477
Type: Tautomer
Formula: C20H18N4
SMILES:   n12c(nc(-c3ncccc3)c1Nc1c(cccc1C)C)C=CC=C2
InChI:   InChI=1/C20H18N4/c1-14-8-7-9-15(2)18(14)23-20-19(16-10-3-5-12-21-16)22-17-11-4-6-13-24(17)20/h3-13,23H,1-2H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.529 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.392 g/mol  logS: -3.97408  SlogP: 4.80304  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.191261  Sterimol/B1: 2.56331  Sterimol/B2: 3.22104  Sterimol/B3: 6.04733
  Sterimol/B4: 8.15367  Sterimol/L: 13.3741 
 
 Surface and Volume Properties
  Accessible surface: 539.487  Positive charged surface: 318.944  Negative charged surface: 220.543  Volume: 316.625
  Hydrophobic surface: 512.496  Hydrophilic surface: 26.991
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs00838476
CHEMDIV-ZINC00201187