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COMGENEX-ZINC06771332

 MMsINC code: MMs01204290
Type: Neutral
Formula: C21H21ClFN3O3
SMILES:   Clc1cc(N2C(=O)c3c(N(C(C(=O)NCC(C)C)C)C2=O)cccc3)ccc1F
InChI:   InChI=1/C21H21ClFN3O3/c1-12(2)11-24-19(27)13(3)25-18-7-5-4-6-15(18)20(28)26(21(25)29)14-8-9-17(23)16(22)10-14/h4-10,12-13H,11H2,1-3H3,(H,24,27)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.561 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.868 g/mol  logS: -5.80958  SlogP: 4.2266  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119476  Sterimol/B1: 3.3878  Sterimol/B2: 5.63234  Sterimol/B3: 5.75289
  Sterimol/B4: 8.09859  Sterimol/L: 15.1018 
 
 Surface and Volume Properties
  Accessible surface: 661.135  Positive charged surface: 351.57  Negative charged surface: 309.565  Volume: 373.125
  Hydrophobic surface: 535.323  Hydrophilic surface: 125.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.