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IBS-ZINC01829239

 MMsINC code: MMs01777891
Type: Neutral
Formula: C22H23N3O4
SMILES:   O(C)c1ccccc1C(=O)N\C(=C/c1c2c(n(c1)C)cccc2)\C(=O)NCCO
InChI:   InChI=1/C22H23N3O4/c1-25-14-15(16-7-3-5-9-19(16)25)13-18(22(28)23-11-12-26)24-21(27)17-8-4-6-10-20(17)29-2/h3-10,13-14,26H,11-12H2,1-2H3,(H,23,28)(H,24,27)/b18-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=137.706 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -4.0746  SlogP: 2.4255  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0794038  Sterimol/B1: 3.44224  Sterimol/B2: 3.58682  Sterimol/B3: 4.52734
  Sterimol/B4: 10.9802  Sterimol/L: 15.1811 
 
 Surface and Volume Properties
  Accessible surface: 672.947  Positive charged surface: 456.344  Negative charged surface: 211.409  Volume: 379.5
  Hydrophobic surface: 548.887  Hydrophilic surface: 124.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.