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IBS-ZINC02121494

 MMsINC code: MMs01790321
Type: Neutral
Formula: C22H23N3O4
SMILES:   O(C)c1ccc(cc1)C(=O)N\C(=C/c1c2c(n(c1)C)cccc2)\C(=O)NCCO
InChI:   InChI=1/C22H23N3O4/c1-25-14-16(18-5-3-4-6-20(18)25)13-19(22(28)23-11-12-26)24-21(27)15-7-9-17(29-2)10-8-15/h3-10,13-14,26H,11-12H2,1-2H3,(H,23,28)(H,24,27)/b19-13-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.698 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: 0.0484909  Sterimol/B1: 2.74951  Sterimol/B2: 4.2511  Sterimol/B3: 4.93243
  Sterimol/B4: 8.67515  Sterimol/L: 17.9385 
 
 Surface and Volume Properties
  Accessible surface: 675.172  Positive charged surface: 448.222  Negative charged surface: 221.755  Volume: 375
  Hydrophobic surface: 539.146  Hydrophilic surface: 136.026
 
 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.