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PUBCHEM-ZINC05834190

 MMsINC code: MMs03407080
Type: Neutral
Formula: C19H23F2N3O3
SMILES:   Fc1cc2c(N(C=C(C(O)=O)C2=O)C(C)(C)C)cc1N1CC(NCC1)CF
InChI:   InChI=1/C19H23F2N3O3/c1-19(2,3)24-10-13(18(26)27)17(25)12-6-14(21)16(7-15(12)24)23-5-4-22-11(8-20)9-23/h6-7,10-11,22H,4-5,8-9H2,1-3H3,(H,26,27)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=209.79 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.407 g/mol  logS: -3.48753  SlogP: 2.3431  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.117272  Sterimol/B1: 2.49013  Sterimol/B2: 4.00194  Sterimol/B3: 4.41126
  Sterimol/B4: 8.33229  Sterimol/L: 16.1349 
 
 Surface and Volume Properties
  Accessible surface: 585.756  Positive charged surface: 380.441  Negative charged surface: 205.315  Volume: 337.75
  Hydrophobic surface: 352.573  Hydrophilic surface: 233.183
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.