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NCID-ZINC01584079

 MMsINC code: MMs02240806
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-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.0871 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: 0.0271113  Sterimol/B1: 2.26975  Sterimol/B2: 3.50697  Sterimol/B3: 4.03593
  Sterimol/B4: 6.54733  Sterimol/L: 22.4795 
 
 Surface and Volume Properties
  Accessible surface: 675.375  Positive charged surface: 410.573  Negative charged surface: 264.802  Volume: 345.25
  Hydrophobic surface: 416.258  Hydrophilic surface: 259.117
 
 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.