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NCID-ZINC05046490

 MMsINC code: MMs02431961
Type: Neutral
Formula: C26H30NO3+
SMILES:   O(C)c1ccc2CC([N+](CCc3c(-c2c1O)cc(OC)cc3)(C)C)c1ccccc1
InChI:   InChI=1/C26H29NO3/c1-27(2)15-14-18-10-12-21(29-3)17-22(18)25-20(11-13-24(30-4)26(25)28)16-23(27)19-8-6-5-7-9-19/h5-13,17,23H,14-16H2,1-4H3/p+1/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=254.585 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.53 g/mol  logS: -5.30438  SlogP: 5.08814  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.165077  Sterimol/B1: 2.56152  Sterimol/B2: 2.68755  Sterimol/B3: 6.18878
  Sterimol/B4: 10.9793  Sterimol/L: 15.665 
 
 Surface and Volume Properties
  Accessible surface: 630.622  Positive charged surface: 496.615  Negative charged surface: 132.36  Volume: 403
  Hydrophobic surface: 542.452  Hydrophilic surface: 88.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.