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CHEMDIV-ZINC04077832

 MMsINC code: MMs00925174
Type: Neutral
Formula: C19H25ClFN3O2
SMILES:   Clc1cc(N2CC(CC2=O)C(=O)NCCN2CCCCC2C)ccc1F
InChI:   InChI=1/C19H25ClFN3O2/c1-13-4-2-3-8-23(13)9-7-22-19(26)14-10-18(25)24(12-14)15-5-6-17(21)16(20)11-15/h5-6,11,13-14H,2-4,7-10,12H2,1H3,(H,22,26)/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8764 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.879 g/mol  logS: -3.44931  SlogP: 2.8226  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0602163  Sterimol/B1: 2.7273  Sterimol/B2: 3.57223  Sterimol/B3: 4.66042
  Sterimol/B4: 6.70333  Sterimol/L: 18.3354 
 
 Surface and Volume Properties
  Accessible surface: 644.604  Positive charged surface: 404.195  Negative charged surface: 240.408  Volume: 355
  Hydrophobic surface: 553.317  Hydrophilic surface: 91.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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


MMs00925175
CHEMDIV-ZINC04077832