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ENAMINE-ZINC04516008

 MMsINC code: MMs01545095
Type: Neutral
Formula: C19H24ClN3O3
SMILES:   Clc1ccc(cc1)C(NC(=O)CN1C(=O)C2(NC1=O)CCCCC2C)C
InChI:   InChI=1/C19H24ClN3O3/c1-12-5-3-4-10-19(12)17(25)23(18(26)22-19)11-16(24)21-13(2)14-6-8-15(20)9-7-14/h6-9,12-13H,3-5,10-11H2,1-2H3,(H,21,24)(H,22,26)/t12-,13+,19-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.1556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.872 g/mol  logS: -4.70937  SlogP: 3.1134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0993372  Sterimol/B1: 2.80116  Sterimol/B2: 3.14723  Sterimol/B3: 5.6717
  Sterimol/B4: 6.03099  Sterimol/L: 17.6917 
 
 Surface and Volume Properties
  Accessible surface: 627.363  Positive charged surface: 369.335  Negative charged surface: 258.028  Volume: 351
  Hydrophobic surface: 482.97  Hydrophilic surface: 144.393
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 3
 
 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.