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ASINEX-ZINC00783115

 MMsINC code: MMs00162085
Type: Neutral
Formula: C24H34N2O4
SMILES:   O(CC)c1cc(ccc1OC)CN1CCN(CC1)Cc1cc(OCC)c(OC)cc1
InChI:   InChI=1/C24H34N2O4/c1-5-29-23-15-19(7-9-21(23)27-3)17-25-11-13-26(14-12-25)18-20-8-10-22(28-4)24(16-20)30-6-2/h7-10,15-16H,5-6,11-14,17-18H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145.299 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.546 g/mol  logS: -3.9269  SlogP: 4.3518  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118366  Sterimol/B1: 2.16271  Sterimol/B2: 5.42605  Sterimol/B3: 6.54771
  Sterimol/B4: 6.55639  Sterimol/L: 19.6764 
 
 Surface and Volume Properties
  Accessible surface: 774.137  Positive charged surface: 631.665  Negative charged surface: 142.473  Volume: 426.125
  Hydrophobic surface: 682.865  Hydrophilic surface: 91.272
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs00162086
ASINEX-ZINC00783115