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PUBCHEM-ZINC06079836

 MMsINC code: MMs03532436
Type: Ionized
Formula: C23H26N3O5+
SMILES:   O1CC[NH+](CC1)CCCN1C(\C(=C(/O)\c2ccncc2)\C(=O)C1=O)c1cc(O)cc
c1
InChI:   InChI=1/C23H25N3O5/c27-18-4-1-3-17(15-18)20-19(21(28)16-5-7-24-8-6-16)22(29)23(30)26(20)10-2-9-25-11-13-31-14-12-25/h1,3-8,15,20,27-28H,2,9-14H2/p+1/b21-19-/t20-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=94.0391 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.477 g/mol  logS: -2.60926  SlogP: 0.6096  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.171933  Sterimol/B1: 2.43365  Sterimol/B2: 4.75137  Sterimol/B3: 5.64489
  Sterimol/B4: 7.79964  Sterimol/L: 16.5998 
 
 Surface and Volume Properties
  Accessible surface: 679.611  Positive charged surface: 485.083  Negative charged surface: 194.528  Volume: 405.25
  Hydrophobic surface: 468.699  Hydrophilic surface: 210.912
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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:


MMs03532429
PUBCHEM-ZINC06079836