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PUBCHEM-ZINC04702690

 MMsINC code: MMs03160654
Type: Neutral
Formula: C22H21N3O4
SMILES:   O=C1N(CC(=O)NCC(OC)=O)C(c2c1cccc2)c1c2c([nH]c1C)cccc2
InChI:   InChI=1/C22H21N3O4/c1-13-20(16-9-5-6-10-17(16)24-13)21-14-7-3-4-8-15(14)22(28)25(21)12-18(26)23-11-19(27)29-2/h3-10,21,24H,11-12H2,1-2H3,(H,23,26)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.211 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -4.49935  SlogP: 2.40622  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.224192  Sterimol/B1: 1.97634  Sterimol/B2: 3.42952  Sterimol/B3: 7.26352
  Sterimol/B4: 8.3206  Sterimol/L: 17.3941 
 
 Surface and Volume Properties
  Accessible surface: 628.734  Positive charged surface: 417.048  Negative charged surface: 210.836  Volume: 367.5
  Hydrophobic surface: 487.185  Hydrophilic surface: 141.549
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.