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PUBCHEM-ZINC04551417

 MMsINC code: MMs03132958
Type: Ionized
Formula: C22H32N3O5+
SMILES:   O1CCN(CC1)CN1C(=O)C(C)(C(C[NH+]2CCOCC2)C1=O)c1ccc(OC)cc1
InChI:   InChI=1/C22H31N3O5/c1-22(17-3-5-18(28-2)6-4-17)19(15-23-7-11-29-12-8-23)20(26)25(21(22)27)16-24-9-13-30-14-10-24/h3-6,19H,7-16H2,1-2H3/p+1/t19-,22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.4681 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 418.514 g/mol  logS: -1.96568  SlogP: -0.8573  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.128962  Sterimol/B1: 2.39302  Sterimol/B2: 5.49919  Sterimol/B3: 6.21204
  Sterimol/B4: 7.57934  Sterimol/L: 16.1783 
 
 Surface and Volume Properties
  Accessible surface: 662.257  Positive charged surface: 535.047  Negative charged surface: 127.21  Volume: 408.375
  Hydrophobic surface: 543.998  Hydrophilic surface: 118.259
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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:


MMs03132957
PUBCHEM-ZINC04551417