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ENAMINE-ZINC03266044

 MMsINC code: MMs01339709
Type: Neutral
Formula: C25H22N4O4
SMILES:   O(CC)c1ccc(NC(=O)c2ccc(NC(=O)COc3ncnc4c3cccc4)cc2)cc1
InChI:   InChI=1/C25H22N4O4/c1-2-32-20-13-11-19(12-14-20)29-24(31)17-7-9-18(10-8-17)28-23(30)15-33-25-21-5-3-4-6-22(21)26-16-27-25/h3-14,16H,2,15H2,1H3,(H,28,30)(H,29,31)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 442.475 g/mol  logS: -6.84007  SlogP: 4.2983  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00567025  Sterimol/B1: 2.41819  Sterimol/B2: 3.20376  Sterimol/B3: 3.66239
  Sterimol/B4: 6.72612  Sterimol/L: 25.645 
 
 Surface and Volume Properties
  Accessible surface: 773.07  Positive charged surface: 483.037  Negative charged surface: 284.481  Volume: 413.125
  Hydrophobic surface: 586.075  Hydrophilic surface: 186.995
 
 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.