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ENAMINE-ZINC05704783

 MMsINC code: MMs01636864
Type: Ionized
Formula: C22H29N2O4+
SMILES:   o1cccc1C([NH+]1CCCC1)CNC(=O)CCC(=O)c1ccc(OCC)cc1
InChI:   InChI=1/C22H28N2O4/c1-2-27-18-9-7-17(8-10-18)20(25)11-12-22(26)23-16-19(21-6-5-15-28-21)24-13-3-4-14-24/h5-10,15,19H,2-4,11-14,16H2,1H3,(H,23,26)/p+1/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.4786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.484 g/mol  logS: -3.94914  SlogP: 2.2729  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739133  Sterimol/B1: 3.85095  Sterimol/B2: 4.3533  Sterimol/B3: 4.70006
  Sterimol/B4: 6.31786  Sterimol/L: 20.9215 
 
 Surface and Volume Properties
  Accessible surface: 708.622  Positive charged surface: 493.285  Negative charged surface: 215.337  Volume: 392.125
  Hydrophobic surface: 601.193  Hydrophilic surface: 107.429
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs01636863
ENAMINE-ZINC05704783