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IBS-ZINC02317590

 MMsINC code: MMs01831023
Type: Ionized
Formula: C22H24ClN4O3+
SMILES:   Clc1cc(N2CC[NH+](CC2)CC(=O)Nc2c3c([nH]c2C(OC)=O)cccc3)ccc1
InChI:   InChI=1/C22H23ClN4O3/c1-30-22(29)21-20(17-7-2-3-8-18(17)24-21)25-19(28)14-26-9-11-27(12-10-26)16-6-4-5-15(23)13-16/h2-8,13,24H,9-12,14H2,1H3,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.645 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.912 g/mol  logS: -4.8899  SlogP: 1.9515  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0553044  Sterimol/B1: 1.969  Sterimol/B2: 4.14775  Sterimol/B3: 4.5581
  Sterimol/B4: 10.2932  Sterimol/L: 19.9747 
 
 Surface and Volume Properties
  Accessible surface: 717.031  Positive charged surface: 457.991  Negative charged surface: 252.918  Volume: 400.125
  Hydrophobic surface: 602.961  Hydrophilic surface: 114.07
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 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:


MMs01831022
IBS-ZINC02317590