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PUBCHEM-ZINC05932777

 MMsINC code: MMs03450711
Type: Neutral
Formula: C20H21F2N3O3
SMILES:   Fc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC2C(NCCC2)C1)C1CC1
InChI:   InChI=1/C20H21F2N3O3/c21-14-6-12-17(25(11-3-4-11)8-13(19(12)26)20(27)28)16(22)18(14)24-7-10-2-1-5-23-15(10)9-24/h6,8,10-11,15,23H,1-5,7,9H2,(H,27,28)/t10-,15+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=178.752 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.402 g/mol  logS: -3.65828  SlogP: 2.2866  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0925857  Sterimol/B1: 2.71866  Sterimol/B2: 2.90088  Sterimol/B3: 5.21193
  Sterimol/B4: 7.70873  Sterimol/L: 15.6785 
 
 Surface and Volume Properties
  Accessible surface: 581.066  Positive charged surface: 400.114  Negative charged surface: 180.952  Volume: 338.875
  Hydrophobic surface: 390.094  Hydrophilic surface: 190.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.