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ASINEX-ZINC04538583

 MMsINC code: MMs00350286
Type: Neutral
Formula: C24H34N2O5
SMILES:   O(C)c1c(OC)cc(cc1OC)CN1CCN(CC1)Cc1cc(OCC)c(OC)cc1
InChI:   InChI=1/C24H34N2O5/c1-6-31-21-13-18(7-8-20(21)27-2)16-25-9-11-26(12-10-25)17-19-14-22(28-3)24(30-5)23(15-19)29-4/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)=164.304 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: 0.0975829  Sterimol/B1: 2.18581  Sterimol/B2: 4.59844  Sterimol/B3: 6.46288
  Sterimol/B4: 6.80206  Sterimol/L: 19.6034 
 
 Surface and Volume Properties
  Accessible surface: 777.886  Positive charged surface: 672.126  Negative charged surface: 105.76  Volume: 433.125
  Hydrophobic surface: 704.748  Hydrophilic surface: 73.138
 
 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


MMs00350287
ASINEX-ZINC04538583