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ASINEX-ZINC04133345

 MMsINC code: MMs00309048
Type: Neutral
Formula: C22H23N3O5
SMILES:   O1CCOc2c1cc1C=C(CN(CCCO)C(=O)Nc3ccccc3)C(=O)Nc1c2
InChI:   InChI=1/C22H23N3O5/c26-8-4-7-25(22(28)23-17-5-2-1-3-6-17)14-16-11-15-12-19-20(30-10-9-29-19)13-18(15)24-21(16)27/h1-3,5-6,11-13,26H,4,7-10,14H2,(H,23,28)(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4923 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.442 g/mol  logS: -4.20527  SlogP: 2.7098  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.081314  Sterimol/B1: 2.26223  Sterimol/B2: 3.6014  Sterimol/B3: 4.94708
  Sterimol/B4: 10.4515  Sterimol/L: 18.1406 
 
 Surface and Volume Properties
  Accessible surface: 685.154  Positive charged surface: 478.071  Negative charged surface: 207.084  Volume: 378.125
  Hydrophobic surface: 531.624  Hydrophilic surface: 153.53
 
 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.