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CHEMDIV-ZINC00866847

 MMsINC code: MMs00859045
Type: Neutral
Formula: C22H20Cl2F3N5O
SMILES:   Clc1cc(ccc1Cl)C1Nc2n(nc(c2)C(=O)N(CCc2ncccc2)C)C(C1)C(F)(F)F
InChI:   InChI=1/C22H20Cl2F3N5O/c1-31(9-7-14-4-2-3-8-28-14)21(33)18-12-20-29-17(13-5-6-15(23)16(24)10-13)11-19(22(25,26)27)32(20)30-18/h2-6,8,10,12,17,19,29H,7,9,11H2,1H3/t17-,19+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.286 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 498.336 g/mol  logS: -5.40994  SlogP: 6.17077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363259  Sterimol/B1: 3.08985  Sterimol/B2: 3.6732  Sterimol/B3: 5.03137
  Sterimol/B4: 6.64777  Sterimol/L: 22.9253 
 
 Surface and Volume Properties
  Accessible surface: 730.9  Positive charged surface: 370.977  Negative charged surface: 359.923  Volume: 415.75
  Hydrophobic surface: 585.23  Hydrophilic surface: 145.67
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.