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PUBCHEM-ZINC05357630

 MMsINC code: MMs03247544
Type: Neutral
Formula: C18H17FN2O2
SMILES:   Fc1ccc(cc1)C(NC(=O)Cc1noc2c1cccc2)(C)C
InChI:   InChI=1/C18H17FN2O2/c1-18(2,12-7-9-13(19)10-8-12)20-17(22)11-15-14-5-3-4-6-16(14)23-21-15/h3-10H,11H2,1-2H3,(H,20,22)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.5268 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 312.344 g/mol  logS: -4.95573  SlogP: 3.87237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0860789  Sterimol/B1: 1.969  Sterimol/B2: 3.89802  Sterimol/B3: 4.12017
  Sterimol/B4: 6.44425  Sterimol/L: 16.8657 
 
 Surface and Volume Properties
  Accessible surface: 555.153  Positive charged surface: 294.577  Negative charged surface: 256.574  Volume: 294.5
  Hydrophobic surface: 479.858  Hydrophilic surface: 75.295
 
 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.