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MAYBRIDGE-ZINC01032623

 MMsINC code: MMs02149911
Type: Neutral
Formula: C22H26N4O2
SMILES:   O(Cc1ccccc1)c1ccc(NC(=O)Nc2n(nc(c2)C(C)(C)C)C)cc1
InChI:   InChI=1/C22H26N4O2/c1-22(2,3)19-14-20(26(4)25-19)24-21(27)23-17-10-12-18(13-11-17)28-15-16-8-6-5-7-9-16/h5-14H,15H2,1-4H3,(H2,23,24,27)

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Potential Energy
Epot(MMFF94)=100.695 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.476 g/mol  logS: -4.63034  SlogP: 5.5662  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0315641  Sterimol/B1: 2.29931  Sterimol/B2: 2.54112  Sterimol/B3: 4.89329
  Sterimol/B4: 7.97828  Sterimol/L: 20.5997 
 
 Surface and Volume Properties
  Accessible surface: 707.848  Positive charged surface: 463.019  Negative charged surface: 244.828  Volume: 381.625
  Hydrophobic surface: 586.473  Hydrophilic surface: 121.375
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.