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CHEMDIV-ZINC00520793

MMsINC code: MMs00854417

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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=111.331 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: 0.166593  Sterimol/B1: 3.6739  Sterimol/B2: 4.34046  Sterimol/B3: 5.21144
  Sterimol/B4: 8.42831  Sterimol/L: 13.3128 
 
 Surface and Volume Properties
  Accessible surface: 592.94  Positive charged surface: 392.343  Negative charged surface: 200.597  Volume: 342
  Hydrophobic surface: 545.742  Hydrophilic surface: 47.198
 
 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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MMs00854416
CHEMDIV-ZINC00520793