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PUBCHEM-ZINC04157144

 MMsINC code: MMs03094574
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-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.9197 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: 0.0976207  Sterimol/B1: 2.44541  Sterimol/B2: 3.32474  Sterimol/B3: 5.53326
  Sterimol/B4: 11.0059  Sterimol/L: 18.6686 
 
 Surface and Volume Properties
  Accessible surface: 697.543  Positive charged surface: 476.76  Negative charged surface: 220.783  Volume: 391.875
  Hydrophobic surface: 572.907  Hydrophilic surface: 124.636
 
 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.