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IBS-ZINC05346294

 MMsINC code: MMs01941915
Type: Neutral
Formula: C23H24N6O2
SMILES:   O(C)c1cc(Nc2ncnc3n(ncc23)Cc2ccccc2)ccc1NC(=O)C(C)C
InChI:   InChI=1/C23H24N6O2/c1-15(2)23(30)28-19-10-9-17(11-20(19)31-3)27-21-18-12-26-29(22(18)25-14-24-21)13-16-7-5-4-6-8-16/h4-12,14-15H,13H2,1-3H3,(H,28,30)(H,24,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=121.465 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 416.485 g/mol  logS: -5.59182  SlogP: 4.4877  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0372405  Sterimol/B1: 2.68544  Sterimol/B2: 3.69459  Sterimol/B3: 4.82227
  Sterimol/B4: 7.73053  Sterimol/L: 20.2652 
 
 Surface and Volume Properties
  Accessible surface: 722.989  Positive charged surface: 519.727  Negative charged surface: 197.56  Volume: 403.5
  Hydrophobic surface: 567.634  Hydrophilic surface: 155.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.