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IBS-ZINC02343945

 MMsINC code: MMs01838166
Type: Neutral
Formula: C23H24N4O3
SMILES:   O(CC(=O)Nc1nn(c2nc3c(cc(OC)cc3)cc12)CCCC)c1ccccc1
InChI:   InChI=1/C23H24N4O3/c1-3-4-12-27-23-19(14-16-13-18(29-2)10-11-20(16)24-23)22(26-27)25-21(28)15-30-17-8-6-5-7-9-17/h5-11,13-14H,3-4,12,15H2,1-2H3,(H,25,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.63 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.47 g/mol  logS: -6.83986  SlogP: 4.6771  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196938  Sterimol/B1: 2.09559  Sterimol/B2: 2.48616  Sterimol/B3: 4.38027
  Sterimol/B4: 13.0561  Sterimol/L: 20.179 
 
 Surface and Volume Properties
  Accessible surface: 732.361  Positive charged surface: 492.056  Negative charged surface: 230.128  Volume: 389.625
  Hydrophobic surface: 614.923  Hydrophilic surface: 117.438
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.