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IBS-ZINC06624562

 MMsINC code: MMs01958680
Type: Ionized
Formula: C22H24N3O+
SMILES:   O=C1N(c2c(cccc2)C12[NH2+]CCc1c2[nH]c2c1cccc2)CC(C)C
InChI:   InChI=1/C22H23N3O/c1-14(2)13-25-19-10-6-4-8-17(19)22(21(25)26)20-16(11-12-23-22)15-7-3-5-9-18(15)24-20/h3-10,14,23-24H,11-13H2,1-2H3/p+1/t22-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.5012 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.454 g/mol  logS: -4.47127  SlogP: 2.84507  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.264513  Sterimol/B1: 2.58848  Sterimol/B2: 3.85502  Sterimol/B3: 5.78956
  Sterimol/B4: 7.37279  Sterimol/L: 14.872 
 
 Surface and Volume Properties
  Accessible surface: 587.091  Positive charged surface: 387.571  Negative charged surface: 193.478  Volume: 349.75
  Hydrophobic surface: 490.052  Hydrophilic surface: 97.039
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs01958679
IBS-ZINC06624562