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COMGENEX-ZINC06776842

 MMsINC code: MMs01209108
Type: Neutral
Formula: C24H28N3O3+
SMILES:   o1c(ccc1C[NH+]1CCn2c(ccc2)C1c1ccccc1OC)C(=O)N1CCCC1
InChI:   InChI=1/C24H27N3O3/c1-29-21-9-3-2-7-19(21)23-20-8-6-14-25(20)15-16-27(23)17-18-10-11-22(30-18)24(28)26-12-4-5-13-26/h2-3,6-11,14,23H,4-5,12-13,15-17H2,1H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.5975 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.506 g/mol  logS: -3.95412  SlogP: 3.1421  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.141971  Sterimol/B1: 2.47729  Sterimol/B2: 2.65069  Sterimol/B3: 7.54499
  Sterimol/B4: 8.43191  Sterimol/L: 16.4057 
 
 Surface and Volume Properties
  Accessible surface: 696.015  Positive charged surface: 494.172  Negative charged surface: 201.842  Volume: 410.375
  Hydrophobic surface: 623.835  Hydrophilic surface: 72.18
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01209109
COMGENEX-ZINC06776842