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IBS-ZINC02134912

 MMsINC code: MMs01793741
Type: Neutral
Formula: C20H19N3O5
SMILES:   O=C1N(C(C(=O)NCCCC(O)=O)c2ccccc2)C(=O)Nc2c1cccc2
InChI:   InChI=1/C20H19N3O5/c24-16(25)11-6-12-21-18(26)17(13-7-2-1-3-8-13)23-19(27)14-9-4-5-10-15(14)22-20(23)28/h1-5,7-10,17H,6,11-12H2,(H,21,26)(H,22,28)(H,24,25)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.6348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.388 g/mol  logS: -3.85191  SlogP: 2.4921  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107315  Sterimol/B1: 2.45746  Sterimol/B2: 3.73549  Sterimol/B3: 5.50312
  Sterimol/B4: 8.28527  Sterimol/L: 18.609 
 
 Surface and Volume Properties
  Accessible surface: 629.682  Positive charged surface: 371.76  Negative charged surface: 257.922  Volume: 345.25
  Hydrophobic surface: 427.835  Hydrophilic surface: 201.847
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs01793742
IBS-ZINC02134912