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PUBCHEM-ZINC05649712

 MMsINC code: MMs03335779
Type: Ionized
Formula: C23H29ClN3O+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NC(\C=C\C[NH+](CC)CC)C)c2cc1
InChI:   InChI=1/C23H28ClN3O/c1-5-27(6-2)13-7-8-16(3)25-23-19-11-9-17(24)14-22(19)26-21-12-10-18(28-4)15-20(21)23/h7-12,14-16H,5-6,13H2,1-4H3,(H,25,26)/p+1/b8-7+/t16-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.958 g/mol  logS: -5.76218  SlogP: 4.3313  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468108  Sterimol/B1: 3.03722  Sterimol/B2: 4.05645  Sterimol/B3: 5.64793
  Sterimol/B4: 7.29877  Sterimol/L: 18.0042 
 
 Surface and Volume Properties
  Accessible surface: 706.616  Positive charged surface: 470.893  Negative charged surface: 228.368  Volume: 406.875
  Hydrophobic surface: 581.419  Hydrophilic surface: 125.197
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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:


MMs03335778
PUBCHEM-ZINC05649712