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PUBCHEM-ZINC05834369

 MMsINC code: MMs03407164
Type: Neutral
Formula: C18H22F2N4O3
SMILES:   Fc1cc2c(N(C=C(C(O)=O)C2=O)C(CF)(C)C)cc1N1CC(N)C(N)C1
InChI:   InChI=1/C18H22F2N4O3/c1-18(2,8-19)24-5-10(17(26)27)16(25)9-3-11(20)15(4-14(9)24)23-6-12(21)13(22)7-23/h3-5,12-13H,6-8,21-22H2,1-2H3,(H,26,27)/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=231.96 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.395 g/mol  logS: -2.7761  SlogP: 1.0196  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105416  Sterimol/B1: 2.62784  Sterimol/B2: 3.39781  Sterimol/B3: 5.12091
  Sterimol/B4: 7.4969  Sterimol/L: 15.8061 
 
 Surface and Volume Properties
  Accessible surface: 575.558  Positive charged surface: 373.336  Negative charged surface: 202.221  Volume: 333
  Hydrophobic surface: 261.809  Hydrophilic surface: 313.749
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs03407165
PUBCHEM-ZINC05834369