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IBS-ZINC05460052

 MMsINC code: MMs01950505
Type: Neutral
Formula: C24H23ClN3+
SMILES:   Clc1ccc(cc1)C1Nc2[nH+]c3c(n2C(C1)c1ccc(cc1)CC)cccc3
InChI:   InChI=1/C24H22ClN3/c1-2-16-7-9-18(10-8-16)23-15-21(17-11-13-19(25)14-12-17)27-24-26-20-5-3-4-6-22(20)28(23)24/h3-14,21,23H,2,15H2,1H3,(H,26,27)/p+1/t21-,23+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.3799 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.922 g/mol  logS: -7.68224  SlogP: 6.00847  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114878  Sterimol/B1: 2.00022  Sterimol/B2: 3.18613  Sterimol/B3: 4.77531
  Sterimol/B4: 11.3248  Sterimol/L: 16.5704 
 
 Surface and Volume Properties
  Accessible surface: 666.457  Positive charged surface: 396.449  Negative charged surface: 270.007  Volume: 383.375
  Hydrophobic surface: 579.947  Hydrophilic surface: 86.51
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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


MMs01950506
IBS-ZINC05460052