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MAYBRIDGE-ZINC04299499

 MMsINC code: MMs02163273
Type: Neutral
Formula: C18H21F3N4O
SMILES:   FC(F)(F)c1nc(ncc1)NCCNC(=O)c1ccc(cc1)C(C)(C)C
InChI:   InChI=1/C18H21F3N4O/c1-17(2,3)13-6-4-12(5-7-13)15(26)22-10-11-24-16-23-9-8-14(25-16)18(19,20)21/h4-9H,10-11H2,1-3H3,(H,22,26)(H,23,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 366.387 g/mol  logS: -5.85546  SlogP: 3.9463  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0180939  Sterimol/B1: 2.3751  Sterimol/B2: 4.65054  Sterimol/B3: 4.67941
  Sterimol/B4: 4.87413  Sterimol/L: 20.5027 
 
 Surface and Volume Properties
  Accessible surface: 635.247  Positive charged surface: 369.526  Negative charged surface: 265.721  Volume: 333.5
  Hydrophobic surface: 381.953  Hydrophilic surface: 253.294
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.