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PUBCHEM-ZINC05601302

 MMsINC code: MMs03320704
Type: Neutral
Formula: C18H23N3O5
SMILES:   O(C(=O)C(NC(=O)C)Cc1ccc(NC(=O)CNC(=O)C(C)=C)cc1)C
InChI:   InChI=1/C18H23N3O5/c1-11(2)17(24)19-10-16(23)21-14-7-5-13(6-8-14)9-15(18(25)26-4)20-12(3)22/h5-8,15H,1,9-10H2,2-4H3,(H,19,24)(H,20,22)(H,21,23)/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.3272 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.398 g/mol  logS: -2.89585  SlogP: 0.53757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0565522  Sterimol/B1: 2.08636  Sterimol/B2: 4.92722  Sterimol/B3: 4.956
  Sterimol/B4: 5.61419  Sterimol/L: 20.8346 
 
 Surface and Volume Properties
  Accessible surface: 672.936  Positive charged surface: 431.666  Negative charged surface: 241.27  Volume: 347
  Hydrophobic surface: 473.588  Hydrophilic surface: 199.348
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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.