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PUBCHEM-ZINC05519108

 MMsINC code: MMs03295636
Type: Neutral
Formula: C21H23N3O4
SMILES:   O1CCN(Cc2ccccc2)C(=O)C1CC(=O)Nc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C21H23N3O4/c1-15(25)22-17-7-9-18(10-8-17)23-20(26)13-19-21(27)24(11-12-28-19)14-16-5-3-2-4-6-16/h2-10,19H,11-14H2,1H3,(H,22,25)(H,23,26)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -3.8043  SlogP: 2.6676  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0532162  Sterimol/B1: 3.07337  Sterimol/B2: 4.13565  Sterimol/B3: 4.39295
  Sterimol/B4: 5.0313  Sterimol/L: 21.0987 
 
 Surface and Volume Properties
  Accessible surface: 672.396  Positive charged surface: 447.698  Negative charged surface: 224.698  Volume: 363.625
  Hydrophobic surface: 546.356  Hydrophilic surface: 126.04
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.