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ENAMINE-ZINC03407653

 MMsINC code: MMs01423779
Type: Neutral
Formula: C20H23ClN3O3+
SMILES:   Clc1ccc(NC(=O)C[NH+](C(C(=O)Nc2cc(ccc2)C(=O)C)C)C)cc1
InChI:   InChI=1/C20H22ClN3O3/c1-13(20(27)23-18-6-4-5-15(11-18)14(2)25)24(3)12-19(26)22-17-9-7-16(21)8-10-17/h4-11,13H,12H2,1-3H3,(H,22,26)(H,23,27)/p+1/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.0392 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.875 g/mol  logS: -4.83067  SlogP: 2.023  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0311272  Sterimol/B1: 2.0741  Sterimol/B2: 3.52106  Sterimol/B3: 3.5326
  Sterimol/B4: 8.83961  Sterimol/L: 20.4317 
 
 Surface and Volume Properties
  Accessible surface: 693.226  Positive charged surface: 389.458  Negative charged surface: 303.767  Volume: 371.5
  Hydrophobic surface: 545.09  Hydrophilic surface: 148.136
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01423780
ENAMINE-ZINC03407653