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PUBCHEM-ZINC03766479

 MMsINC code: MMs03074913
Type: Ionized
Formula: C22H25N2O5+
SMILES:   O(C)c1ccc(cc1)/C(/O)=C/1\C(N(CC[NH2+]CCO)C(=O)C\1=O)c1ccccc1
InChI:   InChI=1/C22H24N2O5/c1-29-17-9-7-16(8-10-17)20(26)18-19(15-5-3-2-4-6-15)24(22(28)21(18)27)13-11-23-12-14-25/h2-10,19,23,25-26H,11-14H2,1H3/p+1/b20-18+/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.4483 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 397.451 g/mol  logS: -3.45299  SlogP: 0.7681  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0712622  Sterimol/B1: 3.45924  Sterimol/B2: 3.46448  Sterimol/B3: 4.6774
  Sterimol/B4: 8.49533  Sterimol/L: 19.9796 
 
 Surface and Volume Properties
  Accessible surface: 692.49  Positive charged surface: 478.09  Negative charged surface: 214.399  Volume: 387.375
  Hydrophobic surface: 510.232  Hydrophilic surface: 182.258
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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:


MMs03074904
PUBCHEM-ZINC03766479