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ASINEX-ZINC04538567

 MMsINC code: MMs00350284
Type: Neutral
Formula: C24H34N2O5
SMILES:   O(CC)c1cc(ccc1OC)CN1CCN(CC1)Cc1cc(OC)c(OC)cc1OC
InChI:   InChI=1/C24H34N2O5/c1-6-31-24-13-18(7-8-20(24)27-2)16-25-9-11-26(12-10-25)17-19-14-22(29-4)23(30-5)15-21(19)28-3/h7-8,13-15H,6,9-12,16-17H2,1-5H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.893 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 430.545 g/mol  logS: -3.65007  SlogP: 3.9703  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.132022  Sterimol/B1: 2.22354  Sterimol/B2: 2.24876  Sterimol/B3: 7.02943
  Sterimol/B4: 9.78248  Sterimol/L: 18.5181 
 
 Surface and Volume Properties
  Accessible surface: 766.84  Positive charged surface: 652.542  Negative charged surface: 114.298  Volume: 429.875
  Hydrophobic surface: 694.777  Hydrophilic surface: 72.063
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 7  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


MMs00350285
ASINEX-ZINC04538567