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PUBCHEM-ZINC06145910

 MMsINC code: MMs03563117
Type: Ionized
Formula: C22H28N3O4+
SMILES:   O(C)c1cc(NC(=O)C(=O)NC2CC[NH+](CC2)Cc2ccccc2)ccc1OC
InChI:   InChI=1/C22H27N3O4/c1-28-19-9-8-18(14-20(19)29-2)24-22(27)21(26)23-17-10-12-25(13-11-17)15-16-6-4-3-5-7-16/h3-9,14,17H,10-13,15H2,1-2H3,(H,23,26)(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.4537 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -4.05408  SlogP: 1.2724  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0540129  Sterimol/B1: 2.17975  Sterimol/B2: 3.83799  Sterimol/B3: 5.54823
  Sterimol/B4: 7.16705  Sterimol/L: 21.8322 
 
 Surface and Volume Properties
  Accessible surface: 725.308  Positive charged surface: 535.927  Negative charged surface: 189.381  Volume: 396.75
  Hydrophobic surface: 602.737  Hydrophilic surface: 122.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs03563116
PUBCHEM-ZINC06145910