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LOPAC-ZINC01606984

 MMsINC code: MMs02125523
Type: Neutral
Formula: C24H34N2O4+2
SMILES:   O1CC[N+](CC1(O)c1ccc(cc1)-c1ccc(cc1)C1(OCC[N+](C1)(C)C)O)(C)
C
InChI:   InChI=1/C24H34N2O4/c1-25(2)13-15-29-23(27,17-25)21-9-5-19(6-10-21)20-7-11-22(12-8-20)24(28)18-26(3,4)14-16-30-24/h5-12,27-28H,13-18H2,1-4H3/q+2/t23-,24-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=219.168 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.546 g/mol  logS: -3.5832  SlogP: 2.48  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040719  Sterimol/B1: 2.51817  Sterimol/B2: 3.70452  Sterimol/B3: 4.13437
  Sterimol/B4: 4.81058  Sterimol/L: 20.6991 
 
 Surface and Volume Properties
  Accessible surface: 692.665  Positive charged surface: 560.747  Negative charged surface: 121.701  Volume: 409.75
  Hydrophobic surface: 550.71  Hydrophilic surface: 141.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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.