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PUBCHEM-ZINC03012793

 MMsINC code: MMs02979635
Type: Neutral
Formula: C22H21F3N4O
SMILES:   FC(F)(F)C1n2ncc(c2NC(C1)c1ccc(cc1)C)C(=O)Nc1ccccc1C
InChI:   InChI=1/C22H21F3N4O/c1-13-7-9-15(10-8-13)18-11-19(22(23,24)25)29-20(27-18)16(12-26-29)21(30)28-17-6-4-3-5-14(17)2/h3-10,12,18-19,27H,11H2,1-2H3,(H,28,30)/t18-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=143.487 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.431 g/mol  logS: -5.62853  SlogP: 6.02344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0493085  Sterimol/B1: 2.21288  Sterimol/B2: 3.00507  Sterimol/B3: 4.2471
  Sterimol/B4: 10.4807  Sterimol/L: 17.2471 
 
 Surface and Volume Properties
  Accessible surface: 665.665  Positive charged surface: 355.426  Negative charged surface: 310.239  Volume: 370
  Hydrophobic surface: 526.93  Hydrophilic surface: 138.735
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.