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CHEMDIV-ZINC05200877

 MMsINC code: MMs00995191
Type: Neutral
Formula: C18H21F3N4O
SMILES:   FC(F)(F)C1n2nc(cc2NC(C1)c1ccc(cc1)C)C(=O)NCCC
InChI:   InChI=1/C18H21F3N4O/c1-3-8-22-17(26)14-10-16-23-13(12-6-4-11(2)5-7-12)9-15(18(19,20)21)25(16)24-14/h4-7,10,13,15,23H,3,8-9H2,1-2H3,(H,22,26)/t13-,15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.4447 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.387 g/mol  logS: -4.3261  SlogP: 4.60252  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101737  Sterimol/B1: 4.16133  Sterimol/B2: 4.4376  Sterimol/B3: 5.00804
  Sterimol/B4: 6.25457  Sterimol/L: 17.0522 
 
 Surface and Volume Properties
  Accessible surface: 606.742  Positive charged surface: 359.938  Negative charged surface: 246.804  Volume: 328.5
  Hydrophobic surface: 405.362  Hydrophilic surface: 201.38
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.