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IBS-ZINC05219487

 MMsINC code: MMs01932752
Type: Ionized
Formula: C21H23ClN3O3+
SMILES:   Clc1cc(ccc1)C\1N(CCC[NH+](C)C)C(=O)C(=O)/C/1=C(\O)/c1ccncc1
InChI:   InChI=1/C21H22ClN3O3/c1-24(2)11-4-12-25-18(15-5-3-6-16(22)13-15)17(20(27)21(25)28)19(26)14-7-9-23-10-8-14/h3,5-10,13,18,26H,4,11-12H2,1-2H3/p+1/b19-17+/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=66.8287 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.886 g/mol  logS: -3.41402  SlogP: 1.7868  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.120147  Sterimol/B1: 3.59486  Sterimol/B2: 4.17805  Sterimol/B3: 4.59246
  Sterimol/B4: 9.71751  Sterimol/L: 16.657 
 
 Surface and Volume Properties
  Accessible surface: 678.594  Positive charged surface: 458.317  Negative charged surface: 220.278  Volume: 378.75
  Hydrophobic surface: 505.155  Hydrophilic surface: 173.439
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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:


MMs01932744
IBS-ZINC05219487