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ASINEX-ZINC04231299

 MMsINC code: MMs00320872
Type: Neutral
Formula: C23H25N3O5
SMILES:   O1CCOc2c1cc1C=C(CN(CCCO)C(=O)NCc3ccccc3)C(=O)Nc1c2
InChI:   InChI=1/C23H25N3O5/c27-8-4-7-26(23(29)24-14-16-5-2-1-3-6-16)15-18-11-17-12-20-21(31-10-9-30-20)13-19(17)25-22(18)28/h1-3,5-6,11-13,27H,4,7-10,14-15H2,(H,24,29)(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5357 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.469 g/mol  logS: -4.14931  SlogP: 2.6539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.108715  Sterimol/B1: 2.37193  Sterimol/B2: 2.82349  Sterimol/B3: 6.64963
  Sterimol/B4: 8.65958  Sterimol/L: 19.3401 
 
 Surface and Volume Properties
  Accessible surface: 717.859  Positive charged surface: 501.921  Negative charged surface: 215.938  Volume: 396.125
  Hydrophobic surface: 557.429  Hydrophilic surface: 160.43
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.