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ENAMINE-ZINC03462730

 MMsINC code: MMs01458084
Type: Neutral
Formula: C20H22ClN3O3
SMILES:   Clc1ccc(cc1)C(=O)NC(C(C)C)C(=O)Nc1ccc(NC(=O)C)cc1
InChI:   InChI=1/C20H22ClN3O3/c1-12(2)18(24-19(26)14-4-6-15(21)7-5-14)20(27)23-17-10-8-16(9-11-17)22-13(3)25/h4-12,18H,1-3H3,(H,22,25)(H,23,27)(H,24,26)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.867 g/mol  logS: -5.20193  SlogP: 3.6915  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0395285  Sterimol/B1: 2.32009  Sterimol/B2: 3.36828  Sterimol/B3: 3.90958
  Sterimol/B4: 9.25402  Sterimol/L: 19.6739 
 
 Surface and Volume Properties
  Accessible surface: 666.397  Positive charged surface: 356.266  Negative charged surface: 310.131  Volume: 360.25
  Hydrophobic surface: 524.43  Hydrophilic surface: 141.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  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: no related molecules available.