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NCID-ZINC05519368

 MMsINC code: MMs02470055
Type: Ionized
Formula: C24H29ClN3O+
SMILES:   Clc1cc2nc3c(cc(OC)cc3)c(NCC3C4[NH+](CCC3)CCCC4)c2cc1
InChI:   InChI=1/C24H28ClN3O/c1-29-18-8-10-21-20(14-18)24(19-9-7-17(25)13-22(19)27-21)26-15-16-5-4-12-28-11-3-2-6-23(16)28/h7-10,13-14,16,23H,2-6,11-12,15H2,1H3,(H,26,27)/p+1/t16-,23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.2362 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.969 g/mol  logS: -5.65759  SlogP: 4.3093  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0896128  Sterimol/B1: 2.37583  Sterimol/B2: 3.57187  Sterimol/B3: 4.84217
  Sterimol/B4: 13.2753  Sterimol/L: 15.4868 
 
 Surface and Volume Properties
  Accessible surface: 678.896  Positive charged surface: 469.991  Negative charged surface: 200.025  Volume: 404.25
  Hydrophobic surface: 612.555  Hydrophilic surface: 66.341
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs02470054
NCID-ZINC05519368