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ASINEX-ZINC04231108

 MMsINC code: MMs00320609
Type: Neutral
Formula: C23H26N2O5
SMILES:   O(C)c1ccccc1C(=O)N(CC1=Cc2cc(OCC)ccc2NC1=O)CCCO
InChI:   InChI=1/C23H26N2O5/c1-3-30-18-9-10-20-16(14-18)13-17(22(27)24-20)15-25(11-6-12-26)23(28)19-7-4-5-8-21(19)29-2/h4-5,7-10,13-14,26H,3,6,11-12,15H2,1-2H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.6362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -4.48646  SlogP: 2.9542  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0828491  Sterimol/B1: 3.68554  Sterimol/B2: 4.39721  Sterimol/B3: 5.03127
  Sterimol/B4: 7.33314  Sterimol/L: 18.301 
 
 Surface and Volume Properties
  Accessible surface: 700.158  Positive charged surface: 486.62  Negative charged surface: 213.538  Volume: 393.875
  Hydrophobic surface: 531.068  Hydrophilic surface: 169.09
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.