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ENAMINE-ZINC05936269

 MMsINC code: MMs01645798
Type: Neutral
Formula: C22H19N5O4
SMILES:   O(C(=O)c1ccc(NC(=O)N)cc1)CC(=O)Nc1ccc(N=Nc2ccccc2)cc1
InChI:   InChI=1/C22H19N5O4/c23-22(30)25-17-8-6-15(7-9-17)21(29)31-14-20(28)24-16-10-12-19(13-11-16)27-26-18-4-2-1-3-5-18/h1-13H,14H2,(H,24,28)(H3,23,25,30)/b27-26+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.888 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.425 g/mol  logS: -5.80514  SlogP: 4.3881  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00768315  Sterimol/B1: 2.6569  Sterimol/B2: 3.08139  Sterimol/B3: 3.10049
  Sterimol/B4: 6.54705  Sterimol/L: 25.4008 
 
 Surface and Volume Properties
  Accessible surface: 738.869  Positive charged surface: 429.066  Negative charged surface: 309.803  Volume: 383.5
  Hydrophobic surface: 527.935  Hydrophilic surface: 210.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.