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ASINEX-ZINC00887778

 MMsINC code: MMs00208672
Type: Neutral
Formula: C23H21N3O4
SMILES:   O(C)c1cc(ccc1OC)C1CC(=O)c2c(nc(nc2)NC(=O)c2ccccc2)C1
InChI:   InChI=1/C23H21N3O4/c1-29-20-9-8-15(12-21(20)30-2)16-10-18-17(19(27)11-16)13-24-23(25-18)26-22(28)14-6-4-3-5-7-14/h3-9,12-13,16H,10-11H2,1-2H3,(H,24,25,26,28)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=98.6663 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.438 g/mol  logS: -5.18778  SlogP: 3.65877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0707004  Sterimol/B1: 2.19796  Sterimol/B2: 2.8881  Sterimol/B3: 7.22506
  Sterimol/B4: 8.05452  Sterimol/L: 20.9419 
 
 Surface and Volume Properties
  Accessible surface: 689.346  Positive charged surface: 478.868  Negative charged surface: 210.478  Volume: 379
  Hydrophobic surface: 555.672  Hydrophilic surface: 133.674
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 6  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.