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PUBCHEM-ZINC05900880

 MMsINC code: MMs03436028
Type: Neutral
Formula: C24H24N3O+
SMILES:   O(CC)c1ccccc1C1[n+]2c3c([nH]c2NC(C1)c1ccccc1)cccc3
InChI:   InChI=1/C24H23N3O/c1-2-28-23-15-9-6-12-18(23)22-16-20(17-10-4-3-5-11-17)26-24-25-19-13-7-8-14-21(19)27(22)24/h3-15,20,22H,2,16H2,1H3,(H,25,26)/p+1/t20-,22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.2195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.476 g/mol  logS: -6.3364  SlogP: 5.1914  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.42  Sterimol/B1: 2.38662  Sterimol/B2: 2.61051  Sterimol/B3: 6.50946
  Sterimol/B4: 10.5816  Sterimol/L: 13.2803 
 
 Surface and Volume Properties
  Accessible surface: 614.216  Positive charged surface: 404.045  Negative charged surface: 210.171  Volume: 371.875
  Hydrophobic surface: 525.162  Hydrophilic surface: 89.054
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  Chiral centers: 2
 
 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.