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IBS-ZINC05323218

 MMsINC code: MMs01938987
Type: Neutral
Formula: C23H22N4O4
SMILES:   O=C1N2C=C(C=CC2=Nc2n(Cc3ccccc3)c(cc12)C(=O)NCC(OCC)=O)C
InChI:   InChI=1/C23H22N4O4/c1-3-31-20(28)12-24-22(29)18-11-17-21(26(18)14-16-7-5-4-6-8-16)25-19-10-9-15(2)13-27(19)23(17)30/h4-11,13H,3,12,14H2,1-2H3,(H,24,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6266 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.453 g/mol  logS: -4.48046  SlogP: 3.0551  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0414241  Sterimol/B1: 3.40112  Sterimol/B2: 3.96609  Sterimol/B3: 4.22871
  Sterimol/B4: 8.85305  Sterimol/L: 20.3271 
 
 Surface and Volume Properties
  Accessible surface: 709.288  Positive charged surface: 426.282  Negative charged surface: 283.006  Volume: 392.5
  Hydrophobic surface: 542.967  Hydrophilic surface: 166.321
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.