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IBS-ZINC02323334

 MMsINC code: MMs01832195
Type: Neutral
Formula: C22H18N4O4
SMILES:   O=C1Nc2n(-c3c1cccc3)c1nc3c(nc1c2C(OC(COC)C)=O)cccc3
InChI:   InChI=1/C22H18N4O4/c1-12(11-29-2)30-22(28)17-18-20(24-15-9-5-4-8-14(15)23-18)26-16-10-6-3-7-13(16)21(27)25-19(17)26/h3-10,12H,11H2,1-2H3,(H,25,27)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.78 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 402.41 g/mol  logS: -5.8576  SlogP: 3.3311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086154  Sterimol/B1: 3.20646  Sterimol/B2: 5.0836  Sterimol/B3: 5.74979
  Sterimol/B4: 9.55526  Sterimol/L: 15.6903 
 
 Surface and Volume Properties
  Accessible surface: 665.26  Positive charged surface: 403.382  Negative charged surface: 261.879  Volume: 364.125
  Hydrophobic surface: 514.418  Hydrophilic surface: 150.842
 
 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.