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ENAMINE-ZINC06589565

 MMsINC code: MMs01680648
Type: Neutral
Formula: C22H19N5O4
SMILES:   O1c2cc(NC(=O)COc3ncnc4n(ncc34)-c3cc(cc(c3)C)C)ccc2OC1
InChI:   InChI=1/C22H19N5O4/c1-13-5-14(2)7-16(6-13)27-21-17(9-25-27)22(24-11-23-21)29-10-20(28)26-15-3-4-18-19(8-15)31-12-30-18/h3-9,11H,10,12H2,1-2H3,(H,26,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=125.586 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.425 g/mol  logS: -6.31384  SlogP: 3.17854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0115643  Sterimol/B1: 2.5015  Sterimol/B2: 2.55678  Sterimol/B3: 3.87255
  Sterimol/B4: 7.23906  Sterimol/L: 22.9168 
 
 Surface and Volume Properties
  Accessible surface: 708.197  Positive charged surface: 481.06  Negative charged surface: 221.521  Volume: 381.625
  Hydrophobic surface: 531.248  Hydrophilic surface: 176.949
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0
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Ions/Tautomers related molecules: no related molecules available.