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CHEMDIV-ZINC06806762

 MMsINC code: MMs01034213
Type: Neutral
Formula: C23H24ClFN2O2
SMILES:   Clc1cc(F)ccc1Cn1c(C)c(CNCCc2ccccc2)c(C(O)=O)c1C
InChI:   InChI=1/C23H24ClFN2O2/c1-15-20(13-26-11-10-17-6-4-3-5-7-17)22(23(28)29)16(2)27(15)14-18-8-9-19(25)12-21(18)24/h3-9,12,26H,10-11,13-14H2,1-2H3,(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.7274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.908 g/mol  logS: -4.68533  SlogP: 5.50901  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924419  Sterimol/B1: 2.52258  Sterimol/B2: 4.77294  Sterimol/B3: 6.51892
  Sterimol/B4: 7.40393  Sterimol/L: 18.5001 
 
 Surface and Volume Properties
  Accessible surface: 686.348  Positive charged surface: 375.255  Negative charged surface: 311.093  Volume: 391.5
  Hydrophobic surface: 566.381  Hydrophilic surface: 119.967
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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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Ions/Tautomers related molecules: no related molecules available.