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OTAVA-ZINC05237793

 MMsINC code: MMs02591196
Type: Neutral
Formula: C24H20N4O
SMILES:   O1c2cc(ccc2/C(=N\Nc2[nH]c3c(n2)cccc3)/C=C1c1ccc(cc1)C)C
InChI:   InChI=1/C24H20N4O/c1-15-7-10-17(11-8-15)22-14-21(18-12-9-16(2)13-23(18)29-22)27-28-24-25-19-5-3-4-6-20(19)26-24/h3-14H,1-2H3,(H2,25,26,28)/b27-21+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.626 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.451 g/mol  logS: -8.13369  SlogP: 5.42944  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00571324  Sterimol/B1: 2.39415  Sterimol/B2: 2.49167  Sterimol/B3: 2.50062
  Sterimol/B4: 12.7804  Sterimol/L: 18.3945 
 
 Surface and Volume Properties
  Accessible surface: 690.177  Positive charged surface: 399.805  Negative charged surface: 290.373  Volume: 372.75
  Hydrophobic surface: 602.318  Hydrophilic surface: 87.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: 0
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Ions/Tautomers related molecules: no related molecules available.