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PUBCHEM-ZINC06712440

 MMsINC code: MMs03846906
Type: Neutral
Formula: C22H23N3O4
SMILES:   Oc1ccc(-n2cccc2)cc1C(=O)NC(C(=O)N(Cc1ccccc1)C)CO
InChI:   InChI=1/C22H23N3O4/c1-24(14-16-7-3-2-4-8-16)22(29)19(15-26)23-21(28)18-13-17(9-10-20(18)27)25-11-5-6-12-25/h2-13,19,26-27H,14-15H2,1H3,(H,23,28)/t19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.321 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -2.96209  SlogP: 2.1986  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120988  Sterimol/B1: 3.36703  Sterimol/B2: 3.87418  Sterimol/B3: 5.22297
  Sterimol/B4: 7.24175  Sterimol/L: 17.267 
 
 Surface and Volume Properties
  Accessible surface: 674.73  Positive charged surface: 398.445  Negative charged surface: 276.285  Volume: 376.75
  Hydrophobic surface: 494.922  Hydrophilic surface: 179.808
 
 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.