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PUBCHEM-ZINC03606284

 MMsINC code: MMs03020327
Type: Neutral
Formula: C22H28FN3O2
SMILES:   Fc1ccc(cc1)CNC(=O)C(NC(=O)C(N)CC(C)C)Cc1ccccc1
InChI:   InChI=1/C22H28FN3O2/c1-15(2)12-19(24)21(27)26-20(13-16-6-4-3-5-7-16)22(28)25-14-17-8-10-18(23)11-9-17/h3-11,15,19-20H,12-14,24H2,1-2H3,(H,25,28)(H,26,27)/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.8743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.483 g/mol  logS: -5.07871  SlogP: 2.80917  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706479  Sterimol/B1: 2.03026  Sterimol/B2: 3.70165  Sterimol/B3: 4.38718
  Sterimol/B4: 9.35323  Sterimol/L: 18.9232 
 
 Surface and Volume Properties
  Accessible surface: 669.243  Positive charged surface: 408.273  Negative charged surface: 260.97  Volume: 382.875
  Hydrophobic surface: 514.556  Hydrophilic surface: 154.687
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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


MMs03020328
PUBCHEM-ZINC03606284