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BACHEM-ZINC02561185

 MMsINC code: MMs00484253
Type: Neutral
Formula: C19H21N3O5
SMILES:   Oc1ccc(cc1)CC(NC(=O)CNC(OCc1ccccc1)=O)C(=O)N
InChI:   InChI=1/C19H21N3O5/c20-18(25)16(10-13-6-8-15(23)9-7-13)22-17(24)11-21-19(26)27-12-14-4-2-1-3-5-14/h1-9,16,23H,10-12H2,(H2,20,25)(H,21,26)(H,22,24)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=64.8121 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.393 g/mol  logS: -3.52638  SlogP: 1.09757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0578143  Sterimol/B1: 2.42076  Sterimol/B2: 5.28436  Sterimol/B3: 6.05949
  Sterimol/B4: 6.32929  Sterimol/L: 17.871 
 
 Surface and Volume Properties
  Accessible surface: 671.312  Positive charged surface: 405.226  Negative charged surface: 266.086  Volume: 345.375
  Hydrophobic surface: 417.941  Hydrophilic surface: 253.371
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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.