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PUBCHEM-ZINC05932441

 MMsINC code: MMs03450455
Type: Neutral
Formula: C26H24N3O+
SMILES:   OC(Cn1c2c(cccc2)cc1)C[n+]1c[nH]c(c1-c1ccccc1)-c1ccccc1
InChI:   InChI=1/C26H23N3O/c30-23(17-28-16-15-20-9-7-8-14-24(20)28)18-29-19-27-25(21-10-3-1-4-11-21)26(29)22-12-5-2-6-13-22/h1-16,19,23,30H,17-18H2/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.04 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.498 g/mol  logS: -6.42479  SlogP: 5.1848  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152878  Sterimol/B1: 3.26254  Sterimol/B2: 4.5033  Sterimol/B3: 6.28386
  Sterimol/B4: 6.67799  Sterimol/L: 16.1508 
 
 Surface and Volume Properties
  Accessible surface: 652.18  Positive charged surface: 417.822  Negative charged surface: 228.55  Volume: 402.875
  Hydrophobic surface: 549.76  Hydrophilic surface: 102.42
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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: 0
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Ions/Tautomers related molecules: no related molecules available.