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PUBCHEM-ZINC05839971

 MMsINC code: MMs03410191
Type: Neutral
Formula: C22H27F2N3O3
SMILES:   Fc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC(CC1)CN(CC)CC)C1CC1
InChI:   InChI=1/C22H27F2N3O3/c1-3-25(4-2)10-13-7-8-26(11-13)20-17(23)9-15-19(18(20)24)27(14-5-6-14)12-16(21(15)28)22(29)30/h9,12-14H,3-8,10-11H2,1-2H3,(H,29,30)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=169.956 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.472 g/mol  logS: -4.09304  SlogP: 3.2665  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0364119  Sterimol/B1: 2.86996  Sterimol/B2: 3.37714  Sterimol/B3: 3.77779
  Sterimol/B4: 7.56633  Sterimol/L: 18.8614 
 
 Surface and Volume Properties
  Accessible surface: 671.299  Positive charged surface: 459.95  Negative charged surface: 211.349  Volume: 388.125
  Hydrophobic surface: 446.081  Hydrophilic surface: 225.218
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.