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COMGENEX-ZINC06774615

 MMsINC code: MMs01206678
Type: Neutral
Formula: C18H21F3N4O
SMILES:   FC(F)(F)c1n(ncc1C(=O)N1CCN(CC1)CC)Cc1ccccc1
InChI:   InChI=1/C18H21F3N4O/c1-2-23-8-10-24(11-9-23)17(26)15-12-22-25(16(15)18(19,20)21)13-14-6-4-3-5-7-14/h3-7,12H,2,8-11,13H2,1H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.2089 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.387 g/mol  logS: -3.10638  SlogP: 3.3058  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0653872  Sterimol/B1: 2.54651  Sterimol/B2: 3.39187  Sterimol/B3: 4.32698
  Sterimol/B4: 5.60611  Sterimol/L: 17.8362 
 
 Surface and Volume Properties
  Accessible surface: 583.493  Positive charged surface: 378.745  Negative charged surface: 204.749  Volume: 331.125
  Hydrophobic surface: 435.905  Hydrophilic surface: 147.588
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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


MMs01206679
COMGENEX-ZINC06774615