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PUBCHEM-ZINC04288520

 MMsINC code: MMs03111830
Type: Neutral
Formula: C21H22FN3O3
SMILES:   Fc1ccc(cc1)CNC(=O)CN1C(=O)C(NC1=O)(CCc1ccccc1)C
InChI:   InChI=1/C21H22FN3O3/c1-21(12-11-15-5-3-2-4-6-15)19(27)25(20(28)24-21)14-18(26)23-13-16-7-9-17(22)10-8-16/h2-10H,11-14H2,1H3,(H,23,26)(H,24,28)/t21-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.2824 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.423 g/mol  logS: -4.62829  SlogP: 2.65157  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0496834  Sterimol/B1: 2.13755  Sterimol/B2: 2.94679  Sterimol/B3: 5.13174
  Sterimol/B4: 6.45108  Sterimol/L: 21.5911 
 
 Surface and Volume Properties
  Accessible surface: 667.815  Positive charged surface: 378.146  Negative charged surface: 289.669  Volume: 359.375
  Hydrophobic surface: 512.645  Hydrophilic surface: 155.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.