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PUBCHEM-ZINC04157141

 MMsINC code: MMs03094573
Type: Neutral
Formula: C24H22N4O3
SMILES:   O1c2cc(ccc2OC1)C(CC(=O)NCc1cccnc1)c1n2c(nc1)C(=CC=C2)C
InChI:   InChI=1/C24H22N4O3/c1-16-4-3-9-28-20(14-27-24(16)28)19(18-6-7-21-22(10-18)31-15-30-21)11-23(29)26-13-17-5-2-8-25-12-17/h2-10,12,14,19H,11,13,15H2,1H3,(H,26,29)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8708 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.465 g/mol  logS: -2.98243  SlogP: 3.9992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0989066  Sterimol/B1: 2.44633  Sterimol/B2: 3.27289  Sterimol/B3: 5.52503
  Sterimol/B4: 11.0594  Sterimol/L: 18.6496 
 
 Surface and Volume Properties
  Accessible surface: 700.801  Positive charged surface: 479.586  Negative charged surface: 221.214  Volume: 392.625
  Hydrophobic surface: 573.906  Hydrophilic surface: 126.895
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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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Ions/Tautomers related molecules: no related molecules available.