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NCID-ZINC05706743

MMsINC code: MMs02487474

Type: Neutral
Formula: C22H25N3O5
SMILES:   Oc1ccc(cc1)CC(NC(OCc1ccccc1)=O)C(=O)N1CCCC1C(=O)N
InChI:   InChI=1/C22H25N3O5/c23-20(27)19-7-4-12-25(19)21(28)18(13-15-8-10-17(26)11-9-15)24-22(29)30-14-16-5-2-1-3-6-16/h1-3,5-6,8-11,18-19,26H,4,7,12-14H2,(H2,23,27)(H,24,29)/t18-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=83.7887 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.458 g/mol  logS: -3.97277  SlogP: 1.97237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0673203  Sterimol/B1: 3.49584  Sterimol/B2: 3.69025  Sterimol/B3: 4.53642
  Sterimol/B4: 10.4406  Sterimol/L: 17.3452 
 
 Surface and Volume Properties
  Accessible surface: 704.51  Positive charged surface: 443.07  Negative charged surface: 261.44  Volume: 390.375
  Hydrophobic surface: 500.86  Hydrophilic surface: 203.65
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.