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PUBCHEM-ZINC05835660

 MMsINC code: MMs03407872
Type: Neutral
Formula: C19H24FN3O3
SMILES:   Fc1cc2c(N(C=C(C(O)=O)C2=O)C(C)C)cc1N1CC(CC1)CNC
InChI:   InChI=1/C19H24FN3O3/c1-11(2)23-10-14(19(25)26)18(24)13-6-15(20)17(7-16(13)23)22-5-4-12(9-22)8-21-3/h6-7,10-12,21H,4-5,8-9H2,1-3H3,(H,25,26)/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=146.088 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 361.417 g/mol  logS: -3.11473  SlogP: 2.251  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0664913  Sterimol/B1: 2.29182  Sterimol/B2: 2.47377  Sterimol/B3: 5.19791
  Sterimol/B4: 8.09577  Sterimol/L: 18.4406 
 
 Surface and Volume Properties
  Accessible surface: 616.944  Positive charged surface: 442.255  Negative charged surface: 174.689  Volume: 341.25
  Hydrophobic surface: 410.738  Hydrophilic surface: 206.206
 
 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.