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ASINEX-ZINC04952939

 MMsINC code: MMs00412006
Type: Neutral
Formula: C17H18F4N4O2
SMILES:   Fc1ccc(cc1)C1Nc2n(ncc2C(=O)NCCOC)C(C1)C(F)(F)F
InChI:   InChI=1/C17H18F4N4O2/c1-27-7-6-22-16(26)12-9-23-25-14(17(19,20)21)8-13(24-15(12)25)10-2-4-11(18)5-3-10/h2-5,9,13-14,24H,6-8H2,1H3,(H,22,26)/t13-,14+/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.342 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.349 g/mol  logS: -3.6079  SlogP: 3.6696  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053402  Sterimol/B1: 2.94146  Sterimol/B2: 4.28644  Sterimol/B3: 5.07365
  Sterimol/B4: 6.59473  Sterimol/L: 17.2182 
 
 Surface and Volume Properties
  Accessible surface: 615.687  Positive charged surface: 371.572  Negative charged surface: 244.114  Volume: 323.25
  Hydrophobic surface: 455.887  Hydrophilic surface: 159.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.