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IBS-ZINC02136214

MMsINC code: MMs01793933

Type: Neutral
Formula: C20H19N3O5
SMILES:   O=C1N(C(Cc2ccccc2)C(=O)NC(C(O)=O)C)C(=O)Nc2c1cccc2
InChI:   InChI=1/C20H19N3O5/c1-12(19(26)27)21-17(24)16(11-13-7-3-2-4-8-13)23-18(25)14-9-5-6-10-15(14)22-20(23)28/h2-10,12,16H,11H2,1H3,(H,21,24)(H,22,28)(H,26,27)/t12-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=63.308 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.388 g/mol  logS: -4.1569  SlogP: 1.87487  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.123804  Sterimol/B1: 2.87878  Sterimol/B2: 2.97658  Sterimol/B3: 5.08479
  Sterimol/B4: 8.48754  Sterimol/L: 16.0972 
 
 Surface and Volume Properties
  Accessible surface: 609.666  Positive charged surface: 344.442  Negative charged surface: 265.225  Volume: 344.625
  Hydrophobic surface: 408.319  Hydrophilic surface: 201.347
 
 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


MMs01793934
IBS-ZINC02136214