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IBS-ZINC02130106

 MMsINC code: MMs01792558
Type: Neutral
Formula: C21H21N3O5
SMILES:   O=C1N(C(C(=O)NC(C(C)C)C(O)=O)c2ccccc2)C(=O)Nc2c1cccc2
InChI:   InChI=1/C21H21N3O5/c1-12(2)16(20(27)28)23-18(25)17(13-8-4-3-5-9-13)24-19(26)14-10-6-7-11-15(14)22-21(24)29/h3-12,16-17H,1-2H3,(H,22,29)(H,23,25)(H,27,28)/t16-,17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8219 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.415 g/mol  logS: -4.49897  SlogP: 2.7365  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.16207  Sterimol/B1: 2.41365  Sterimol/B2: 4.37115  Sterimol/B3: 4.49315
  Sterimol/B4: 10.0003  Sterimol/L: 15.7808 
 
 Surface and Volume Properties
  Accessible surface: 609.054  Positive charged surface: 357.017  Negative charged surface: 252.037  Volume: 358.625
  Hydrophobic surface: 415.681  Hydrophilic surface: 193.373
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01792559
IBS-ZINC02130106