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PUBCHEM-ZINC05783054

 MMsINC code: MMs03384161
Type: Neutral
Formula: C24H24N3O2+
SMILES:   OC(C)c1[n+](c2c([nH]1)cccc2)CC(O)Cn1c2c(c3c1cccc3)cccc2
InChI:   InChI=1/C24H23N3O2/c1-16(28)24-25-20-10-4-7-13-23(20)27(24)15-17(29)14-26-21-11-5-2-8-18(21)19-9-3-6-12-22(19)26/h2-13,16-17,28-29H,14-15H2,1H3/p+1/t16-,17+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.475 g/mol  logS: -5.22664  SlogP: 4.306  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0887749  Sterimol/B1: 2.54381  Sterimol/B2: 2.7233  Sterimol/B3: 4.54191
  Sterimol/B4: 9.36498  Sterimol/L: 14.8331 
 
 Surface and Volume Properties
  Accessible surface: 645.443  Positive charged surface: 370.268  Negative charged surface: 263.25  Volume: 384.375
  Hydrophobic surface: 524.602  Hydrophilic surface: 120.841
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.