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CHEMSTAR-ZINC04045795

 MMsINC code: MMs01089510
Type: Neutral
Formula: C21H22N4O5
SMILES:   O(C)c1ccccc1NCC(=O)N\N=C\1/c2c(N(CC(OCC)=O)C/1=O)cccc2
InChI:   InChI=1/C21H22N4O5/c1-3-30-19(27)13-25-16-10-6-4-8-14(16)20(21(25)28)24-23-18(26)12-22-15-9-5-7-11-17(15)29-2/h4-11,22H,3,12-13H2,1-2H3,(H,23,26)/b24-20-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.395 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.43 g/mol  logS: -4.69055  SlogP: 1.5373  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0212546  Sterimol/B1: 2.21884  Sterimol/B2: 2.51272  Sterimol/B3: 4.11577
  Sterimol/B4: 10.9272  Sterimol/L: 20.0887 
 
 Surface and Volume Properties
  Accessible surface: 725.657  Positive charged surface: 482.354  Negative charged surface: 243.303  Volume: 382.125
  Hydrophobic surface: 540.943  Hydrophilic surface: 184.714
 
 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.