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MAYBRIDGE-ZINC04302779

 MMsINC code: MMs02164754
Type: Neutral
Formula: C21H22F3N5O
SMILES:   FC(F)(F)c1cc(ncc1)N1CCN(CC1)Cc1c[nH]nc1-c1ccc(OC)cc1
InChI:   InChI=1/C21H22F3N5O/c1-30-18-4-2-15(3-5-18)20-16(13-26-27-20)14-28-8-10-29(11-9-28)19-12-17(6-7-25-19)21(22,23)24/h2-7,12-13H,8-11,14H2,1H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=152.509 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.435 g/mol  logS: -4.11819  SlogP: 4.3992  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116591  Sterimol/B1: 2.52759  Sterimol/B2: 4.04667  Sterimol/B3: 4.75492
  Sterimol/B4: 10.3715  Sterimol/L: 16.5546 
 
 Surface and Volume Properties
  Accessible surface: 662.922  Positive charged surface: 432.581  Negative charged surface: 230.341  Volume: 372.25
  Hydrophobic surface: 439.691  Hydrophilic surface: 223.231
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs02164755
MAYBRIDGE-ZINC04302779