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IBS-ZINC01796673

 MMsINC code: MMs01775318
Type: Neutral
Formula: C23H22N6O3
SMILES:   O(CC)c1cc(ccc1O)\C=N/n1c2nc3c(nc2c(C(=O)NCC=C)c1N)cccc3
InChI:   InChI=1/C23H22N6O3/c1-3-11-25-23(31)19-20-22(28-16-8-6-5-7-15(16)27-20)29(21(19)24)26-13-14-9-10-17(30)18(12-14)32-4-2/h3,5-10,12-13,30H,1,4,11,24H2,2H3,(H,25,31)/b26-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=200.957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.468 g/mol  logS: -5.24369  SlogP: 3.069  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.198815  Sterimol/B1: 2.9466  Sterimol/B2: 3.50479  Sterimol/B3: 6.18712
  Sterimol/B4: 9.59129  Sterimol/L: 17.2866 
 
 Surface and Volume Properties
  Accessible surface: 714.205  Positive charged surface: 449.051  Negative charged surface: 265.154  Volume: 400.5
  Hydrophobic surface: 433.482  Hydrophilic surface: 280.723
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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.