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PUBCHEM-ZINC05848748

 MMsINC code: MMs03415405
Type: Neutral
Formula: C20H23F2N3O3
SMILES:   Fc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC(CC1)CN(C)C)C1CC1
InChI:   InChI=1/C20H23F2N3O3/c1-23(2)8-11-5-6-24(9-11)18-15(21)7-13-17(16(18)22)25(12-3-4-12)10-14(19(13)26)20(27)28/h7,10-12H,3-6,8-9H2,1-2H3,(H,27,28)/t11-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=174.12 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.418 g/mol  logS: -3.43862  SlogP: 2.4863  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0428743  Sterimol/B1: 2.68101  Sterimol/B2: 4.16952  Sterimol/B3: 4.77483
  Sterimol/B4: 6.28182  Sterimol/L: 18.3203 
 
 Surface and Volume Properties
  Accessible surface: 627.119  Positive charged surface: 454.625  Negative charged surface: 172.494  Volume: 355.875
  Hydrophobic surface: 443.178  Hydrophilic surface: 183.941
 
 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.