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ENAMINE-ZINC03419936

MMsINC code: MMs01431317

Type: Neutral
Formula: C22H21N3O4
SMILES:   O=C1N2C(=Nc3c1ccc(c3)C(OCC(=O)Nc1cccc(C)c1C)=O)CCC2
InChI:   InChI=1/C22H21N3O4/c1-13-5-3-6-17(14(13)2)24-20(26)12-29-22(28)15-8-9-16-18(11-15)23-19-7-4-10-25(19)21(16)27/h3,5-6,8-9,11H,4,7,10,12H2,1-2H3,(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=97.2704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -5.33054  SlogP: 3.37854  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0096654  Sterimol/B1: 2.40219  Sterimol/B2: 3.33471  Sterimol/B3: 4.21371
  Sterimol/B4: 4.76151  Sterimol/L: 22.4102 
 
 Surface and Volume Properties
  Accessible surface: 671.075  Positive charged surface: 426.671  Negative charged surface: 244.403  Volume: 367.125
  Hydrophobic surface: 535.919  Hydrophilic surface: 135.156
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.