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ENAMINE-ZINC05592142

 MMsINC code: MMs01625946
Type: Ionized
Formula: C23H27N2O5+
SMILES:   o1c2cc(NC(=O)C[NH+]3CCC(CC3)C(OCC)=O)c(OC)cc2c2c1cccc2
InChI:   InChI=1/C23H26N2O5/c1-3-29-23(27)15-8-10-25(11-9-15)14-22(26)24-18-13-20-17(12-21(18)28-2)16-6-4-5-7-19(16)30-20/h4-7,12-13,15H,3,8-11,14H2,1-2H3,(H,24,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.7797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 411.478 g/mol  logS: -5.8471  SlogP: 2.3911  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390778  Sterimol/B1: 2.22975  Sterimol/B2: 3.94723  Sterimol/B3: 5.69162
  Sterimol/B4: 8.15536  Sterimol/L: 22.1487 
 
 Surface and Volume Properties
  Accessible surface: 731.68  Positive charged surface: 527.953  Negative charged surface: 192.293  Volume: 396.125
  Hydrophobic surface: 606.769  Hydrophilic surface: 124.911
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01625945
ENAMINE-ZINC05592142