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COMGENEX-ZINC06775892

 MMsINC code: MMs01208086
Type: Neutral
Formula: C21H19ClFN3O3
SMILES:   Clc1cc(N2C(=O)c3c(N(C(C(=O)N4CCCC4)C)C2=O)cccc3)ccc1F
InChI:   InChI=1/C21H19ClFN3O3/c1-13(19(27)24-10-4-5-11-24)25-18-7-3-2-6-15(18)20(28)26(21(25)29)14-8-9-17(23)16(22)12-14/h2-3,6-9,12-13H,4-5,10-11H2,1H3/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.701 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.852 g/mol  logS: -5.52522  SlogP: 4.0768  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.121173  Sterimol/B1: 2.27595  Sterimol/B2: 4.89955  Sterimol/B3: 6.77655
  Sterimol/B4: 7.67534  Sterimol/L: 15.499 
 
 Surface and Volume Properties
  Accessible surface: 633.812  Positive charged surface: 343.591  Negative charged surface: 290.221  Volume: 362.125
  Hydrophobic surface: 554.345  Hydrophilic surface: 79.467
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.