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PUBCHEM-ZINC05950709

 MMsINC code: MMs03457294
Type: Neutral
Formula: C19H25FN4O3
SMILES:   Fc1cc2c(nc1N1CC(N(C)C)CC1)N(C=C(C(O)=O)C2=O)C(C)(C)C
InChI:   InChI=1/C19H25FN4O3/c1-19(2,3)24-10-13(18(26)27)15(25)12-8-14(20)17(21-16(12)24)23-7-6-11(9-23)22(4)5/h8,10-11H,6-7,9H2,1-5H3,(H,26,27)/t11-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=155.146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 376.432 g/mol  logS: -2.86094  SlogP: 2.1307  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0605505  Sterimol/B1: 2.40935  Sterimol/B2: 3.34756  Sterimol/B3: 3.85161
  Sterimol/B4: 8.63163  Sterimol/L: 16.6731 
 
 Surface and Volume Properties
  Accessible surface: 586.66  Positive charged surface: 415.234  Negative charged surface: 171.426  Volume: 349.75
  Hydrophobic surface: 390.821  Hydrophilic surface: 195.839
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.