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PUBCHEM-ZINC06475175

 MMsINC code: MMs03755075
Type: Neutral
Formula: C19H21N3O5
SMILES:   O(Cc1ccccc1)C(=O)NCC(=O)Nc1ccc(cc1)CC(N)C(O)=O
InChI:   InChI=1/C19H21N3O5/c20-16(18(24)25)10-13-6-8-15(9-7-13)22-17(23)11-21-19(26)27-12-14-4-2-1-3-5-14/h1-9,16H,10-12,20H2,(H,21,26)(H,22,23)(H,24,25)/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.9905 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.393 g/mol  logS: -3.32649  SlogP: 1.77227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0239834  Sterimol/B1: 2.58569  Sterimol/B2: 3.55224  Sterimol/B3: 3.93013
  Sterimol/B4: 6.4249  Sterimol/L: 22.1156 
 
 Surface and Volume Properties
  Accessible surface: 678.608  Positive charged surface: 418.383  Negative charged surface: 260.225  Volume: 347
  Hydrophobic surface: 420.379  Hydrophilic surface: 258.229
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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.