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IBS-ZINC06759776

 MMsINC code: MMs01970119
Type: Neutral
Formula: C20H25F3N4O
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccc(cc1)CC)C(=O)N(CC)CC
InChI:   InChI=1/C20H25F3N4O/c1-4-13-7-9-14(10-8-13)16-11-17(20(21,22)23)27-18(25-16)15(12-24-27)19(28)26(5-2)6-3/h7-10,12,16-17,25H,4-6,11H2,1-3H3/t16-,17+/m0/s1

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Potential Energy
Epot(MMFF94)=116.499 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.441 g/mol  logS: -4.70785  SlogP: 5.19867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0982026  Sterimol/B1: 3.2699  Sterimol/B2: 3.48077  Sterimol/B3: 5.08926
  Sterimol/B4: 8.01929  Sterimol/L: 17.4159 
 
 Surface and Volume Properties
  Accessible surface: 649.262  Positive charged surface: 385.176  Negative charged surface: 264.086  Volume: 365.375
  Hydrophobic surface: 443.428  Hydrophilic surface: 205.834
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.