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PUBCHEM-ZINC06239968

 MMsINC code: MMs03631625
Type: Neutral
Formula: C21H23F3N6O2
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccc(OC)cc1)C(=O)NCCCn1ccnc1
InChI:   InChI=1/C21H23F3N6O2/c1-32-15-5-3-14(4-6-15)17-11-18(21(22,23)24)30-19(28-17)16(12-27-30)20(31)26-7-2-9-29-10-8-25-13-29/h3-6,8,10,12-13,17-18,28H,2,7,9,11H2,1H3,(H,26,31)/t17-,18+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.031 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.449 g/mol  logS: -3.715  SlogP: 4.4459  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0412107  Sterimol/B1: 2.26102  Sterimol/B2: 2.92615  Sterimol/B3: 4.76614
  Sterimol/B4: 11.1086  Sterimol/L: 20.6091 
 
 Surface and Volume Properties
  Accessible surface: 730.913  Positive charged surface: 484.433  Negative charged surface: 246.481  Volume: 393
  Hydrophobic surface: 529.105  Hydrophilic surface: 201.808
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.