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ENAMINE-ZINC03595772

 MMsINC code: MMs01519882
Type: Neutral
Formula: C18H22ClN3O3
SMILES:   Clc1cccc(NC(=O)CN2C(=O)C3(NC2=O)CCCCC3C)c1C
InChI:   InChI=1/C18H22ClN3O3/c1-11-6-3-4-9-18(11)16(24)22(17(25)21-18)10-15(23)20-14-8-5-7-13(19)12(14)2/h5,7-8,11H,3-4,6,9-10H2,1-2H3,(H,20,23)(H,21,25)/t11-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.5607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 363.845 g/mol  logS: -4.59859  SlogP: 3.08762  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0478903  Sterimol/B1: 2.4115  Sterimol/B2: 3.55343  Sterimol/B3: 4.25158
  Sterimol/B4: 6.65267  Sterimol/L: 17.5153 
 
 Surface and Volume Properties
  Accessible surface: 587.621  Positive charged surface: 341.749  Negative charged surface: 245.872  Volume: 332.625
  Hydrophobic surface: 465.006  Hydrophilic surface: 122.615
 
 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.