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IBS-ZINC06759415

 MMsINC code: MMs01969653
Type: Neutral
Formula: C22H21F3N4O
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccccc1)C(=O)N(Cc1ccccc1)C
InChI:   InChI=1/C22H21F3N4O/c1-28(14-15-8-4-2-5-9-15)21(30)17-13-26-29-19(22(23,24)25)12-18(27-20(17)29)16-10-6-3-7-11-16/h2-11,13,18-19,27H,12,14H2,1H3/t18-,19+/m0/s1

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Potential Energy
Epot(MMFF94)=137.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.431 g/mol  logS: -4.83219  SlogP: 5.6929  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0985318  Sterimol/B1: 3.38384  Sterimol/B2: 3.8293  Sterimol/B3: 4.24446
  Sterimol/B4: 8.71646  Sterimol/L: 14.2644 
 
 Surface and Volume Properties
  Accessible surface: 651.252  Positive charged surface: 360.555  Negative charged surface: 290.697  Volume: 371.5
  Hydrophobic surface: 509.465  Hydrophilic surface: 141.787
 
 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.