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IBS-ZINC06760262

 MMsINC code: MMs01970744
Type: Neutral
Formula: C20H23F3N4O2
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccc(cc1)CC)C(=O)N1CCOCC1
InChI:   InChI=1/C20H23F3N4O2/c1-2-13-3-5-14(6-4-13)16-11-17(20(21,22)23)27-18(25-16)15(12-24-27)19(28)26-7-9-29-10-8-26/h3-6,12,16-17,25H,2,7-11H2,1H3/t16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=160.744 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.424 g/mol  logS: -4.34491  SlogP: 4.18907  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107643  Sterimol/B1: 2.13041  Sterimol/B2: 3.97175  Sterimol/B3: 4.39329
  Sterimol/B4: 9.30555  Sterimol/L: 16.0652 
 
 Surface and Volume Properties
  Accessible surface: 620.406  Positive charged surface: 403.575  Negative charged surface: 216.831  Volume: 360.75
  Hydrophobic surface: 432.673  Hydrophilic surface: 187.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.