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PUBCHEM-ZINC06909403

 MMsINC code: MMs03899799
Type: Neutral
Formula: C20H19N3O5
SMILES:   O=C1N(CCCC(=O)NC(C(O)=O)c2ccccc2)C(=O)Nc2c1cccc2
InChI:   InChI=1/C20H19N3O5/c24-16(22-17(19(26)27)13-7-2-1-3-8-13)11-6-12-23-18(25)14-9-4-5-10-15(14)21-20(23)28/h1-5,7-10,17H,6,11-12H2,(H,21,28)(H,22,24)(H,26,27)/t17-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.383 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: 0.0562777  Sterimol/B1: 2.98943  Sterimol/B2: 3.33804  Sterimol/B3: 4.49905
  Sterimol/B4: 5.84941  Sterimol/L: 20.1413 
 
 Surface and Volume Properties
  Accessible surface: 650.781  Positive charged surface: 373.736  Negative charged surface: 277.045  Volume: 345.5
  Hydrophobic surface: 440.368  Hydrophilic surface: 210.413
 
 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


MMs03899800
PUBCHEM-ZINC06909403