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IBS-ZINC05429303

 MMsINC code: MMs01947098
Type: Neutral
Formula: C21H20N4O5
SMILES:   O(C)c1ccc(cc1O)C1NN\C(\C1)=C/1\C(=O)N(Cc2ccccc2)C(=O)NC\1=O
InChI:   InChI=1/C21H20N4O5/c1-30-17-8-7-13(9-16(17)26)14-10-15(24-23-14)18-19(27)22-21(29)25(20(18)28)11-12-5-3-2-4-6-12/h2-9,14,23-24,26H,10-11H2,1H3,(H,22,27,29)/b18-15-/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=70.0552 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.414 g/mol  logS: -3.54041  SlogP: 1.8344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0636098  Sterimol/B1: 2.67202  Sterimol/B2: 3.91266  Sterimol/B3: 5.27891
  Sterimol/B4: 5.53584  Sterimol/L: 20.1394 
 
 Surface and Volume Properties
  Accessible surface: 656.456  Positive charged surface: 427.008  Negative charged surface: 229.447  Volume: 364.5
  Hydrophobic surface: 428.192  Hydrophilic surface: 228.264
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.