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PUBCHEM-ZINC00659352

MMsINC code: MMs02722210

Type: Neutral
Formula: C20H19FN2O3
SMILES:   Fc1cc(NC(=O)C2=Cc3c(OC2=O)cc(N(CC)CC)cc3)ccc1
InChI:   InChI=1/C20H19FN2O3/c1-3-23(4-2)16-9-8-13-10-17(20(25)26-18(13)12-16)19(24)22-15-7-5-6-14(21)11-15/h5-12H,3-4H2,1-2H3,(H,22,24)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=95.3068 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 354.381 g/mol  logS: -5.65383  SlogP: 3.613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0248968  Sterimol/B1: 2.11086  Sterimol/B2: 2.87358  Sterimol/B3: 4.34981
  Sterimol/B4: 6.28135  Sterimol/L: 18.9885 
 
 Surface and Volume Properties
  Accessible surface: 606.313  Positive charged surface: 349.694  Negative charged surface: 256.619  Volume: 331.625
  Hydrophobic surface: 458.575  Hydrophilic surface: 147.738
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.