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CHEMDIV-ZINC05004434

 MMsINC code: MMs00977701
Type: Neutral
Formula: C22H21N3O4
SMILES:   O1c2c(-c3n(ncc3C1=O)CC(=O)N(CC)c1ccc(OCC)cc1)cccc2
InChI:   InChI=1/C22H21N3O4/c1-3-24(15-9-11-16(12-10-15)28-4-2)20(26)14-25-21-17-7-5-6-8-19(17)29-22(27)18(21)13-23-25/h5-13H,3-4,14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=127.028 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.427 g/mol  logS: -5.58565  SlogP: 3.8009  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.158857  Sterimol/B1: 2.3958  Sterimol/B2: 3.19924  Sterimol/B3: 6.63269
  Sterimol/B4: 8.36617  Sterimol/L: 17.4941 
 
 Surface and Volume Properties
  Accessible surface: 642.616  Positive charged surface: 397.774  Negative charged surface: 244.842  Volume: 370.25
  Hydrophobic surface: 487.957  Hydrophilic surface: 154.659
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.