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MAYBRIDGE-ZINC01033436

 MMsINC code: MMs02150279
Type: Neutral
Formula: C21H22N4O3
SMILES:   o1nc(-c2ccccc2)c(NC(=O)Nc2ccccc2N2CCOCC2)c1C
InChI:   InChI=1/C21H22N4O3/c1-15-19(20(24-28-15)16-7-3-2-4-8-16)23-21(26)22-17-9-5-6-10-18(17)25-11-13-27-14-12-25/h2-10H,11-14H2,1H3,(H2,22,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.692 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.432 g/mol  logS: -4.82586  SlogP: 4.13062  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127957  Sterimol/B1: 2.16117  Sterimol/B2: 2.99419  Sterimol/B3: 5.73562
  Sterimol/B4: 8.97245  Sterimol/L: 15.2714 
 
 Surface and Volume Properties
  Accessible surface: 644.901  Positive charged surface: 413.446  Negative charged surface: 231.455  Volume: 360.125
  Hydrophobic surface: 564.862  Hydrophilic surface: 80.039
 
 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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.