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PUBCHEM-ZINC05932767

 MMsINC code: MMs03450697
Type: Neutral
Formula: C21H23F2N3O3
SMILES:   Fc1c2N(C=C(C(O)=O)C(=O)c2cc(F)c1N1CC(N2CCCC2)CC1)C1CC1
InChI:   InChI=1/C21H23F2N3O3/c22-16-9-14-18(26(12-3-4-12)11-15(20(14)27)21(28)29)17(23)19(16)25-8-5-13(10-25)24-6-1-2-7-24/h9,11-13H,1-8,10H2,(H,28,29)/t13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=172.213 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 403.429 g/mol  logS: -3.91467  SlogP: 2.7729  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.07298  Sterimol/B1: 2.91189  Sterimol/B2: 4.11576  Sterimol/B3: 4.20989
  Sterimol/B4: 7.53468  Sterimol/L: 18.2768 
 
 Surface and Volume Properties
  Accessible surface: 633.677  Positive charged surface: 438.413  Negative charged surface: 195.263  Volume: 362.125
  Hydrophobic surface: 452.185  Hydrophilic surface: 181.492
 
 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.