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ENAMINE-ZINC03206147

 MMsINC code: MMs01306002
Type: Ionized
Formula: C20H23Cl2N2O2+
SMILES:   Clc1cc(Cl)ccc1C(=O)NC(C([NH+]1CCOCC1)c1ccccc1)C
InChI:   InChI=1/C20H22Cl2N2O2/c1-14(23-20(25)17-8-7-16(21)13-18(17)22)19(15-5-3-2-4-6-15)24-9-11-26-12-10-24/h2-8,13-14,19H,9-12H2,1H3,(H,23,25)/p+1/t14-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.322 g/mol  logS: -5.25968  SlogP: 2.8636  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.120108  Sterimol/B1: 2.22072  Sterimol/B2: 3.58763  Sterimol/B3: 4.54983
  Sterimol/B4: 8.52861  Sterimol/L: 17.8543 
 
 Surface and Volume Properties
  Accessible surface: 612.159  Positive charged surface: 350.782  Negative charged surface: 261.377  Volume: 367.125
  Hydrophobic surface: 559.203  Hydrophilic surface: 52.956
 
 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:


MMs01306001
ENAMINE-ZINC03206147