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PUBCHEM-ZINC03606284

 MMsINC code: MMs03020328
Type: Ionized
Formula: C22H29FN3O2+
SMILES:   Fc1ccc(cc1)CNC(=O)C(NC(=O)C([NH3+])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)/p+1/t19-,20+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.466 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 386.491 g/mol  logS: -5.05432  SlogP: 2.09237  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0971555  Sterimol/B1: 1.969  Sterimol/B2: 3.53544  Sterimol/B3: 4.7176
  Sterimol/B4: 9.32291  Sterimol/L: 18.7366 
 
 Surface and Volume Properties
  Accessible surface: 685.489  Positive charged surface: 440.717  Negative charged surface: 244.771  Volume: 394.75
  Hydrophobic surface: 527.697  Hydrophilic surface: 157.792
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03020327
PUBCHEM-ZINC03606284