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IBS-ZINC06669927

 MMsINC code: MMs01965304
Type: Tautomer
Formula: C21H20ClFN2
SMILES:   Clc1ccc(cc1)C(CCNCc1ncccc1)c1ccc(F)cc1
InChI:   InChI=1/C21H20ClFN2/c22-18-8-4-16(5-9-18)21(17-6-10-19(23)11-7-17)12-14-24-15-20-3-1-2-13-25-20/h1-11,13,21,24H,12,14-15H2/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.2328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.856 g/mol  logS: -4.72303  SlogP: 5.4523  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.113746  Sterimol/B1: 2.96844  Sterimol/B2: 4.91734  Sterimol/B3: 5.80621
  Sterimol/B4: 6.54546  Sterimol/L: 17.4023 
 
 Surface and Volume Properties
  Accessible surface: 635.728  Positive charged surface: 349.384  Negative charged surface: 286.344  Volume: 345.625
  Hydrophobic surface: 599.208  Hydrophilic surface: 36.52
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs01965303
IBS-ZINC06669927