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ENAMINE-ZINC04469046

 MMsINC code: MMs01539544
Type: Neutral
Formula: C22H22ClN3O3
SMILES:   Clc1cc(ccc1)C(NC(=O)CN1C(=O)C2(NC1=O)CCCc1c2cccc1)C
InChI:   InChI=1/C22H22ClN3O3/c1-14(16-7-4-9-17(23)12-16)24-19(27)13-26-20(28)22(25-21(26)29)11-5-8-15-6-2-3-10-18(15)22/h2-4,6-7,9-10,12,14H,5,8,11,13H2,1H3,(H,24,27)(H,25,29)/t14-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.1166 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.889 g/mol  logS: -5.70522  SlogP: 3.70777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0495593  Sterimol/B1: 2.11097  Sterimol/B2: 3.67013  Sterimol/B3: 6.37569
  Sterimol/B4: 6.4393  Sterimol/L: 19.0647 
 
 Surface and Volume Properties
  Accessible surface: 664.047  Positive charged surface: 357.277  Negative charged surface: 306.77  Volume: 377.125
  Hydrophobic surface: 529.692  Hydrophilic surface: 134.355
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules: no related molecules available.