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PUBCHEM-ZINC05955154

 MMsINC code: MMs03458928
Type: Ionized
Formula: C22H27N2O4+
SMILES:   O(C)c1c2n3c4C5[NH+](CCc4c2ccc1)CC=CC5(CC3(O)C(OC)=O)CC
InChI:   InChI=1/C22H26N2O4/c1-4-21-10-6-11-23-12-9-15-14-7-5-8-16(27-2)17(14)24(18(15)19(21)23)22(26,13-21)20(25)28-3/h5-8,10,19,26H,4,9,11-13H2,1-3H3/p+1/t19-,21+,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=83.9803 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.468 g/mol  logS: -3.54335  SlogP: 1.72697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.223644  Sterimol/B1: 2.56157  Sterimol/B2: 4.25992  Sterimol/B3: 5.36624
  Sterimol/B4: 8.30786  Sterimol/L: 13.0391 
 
 Surface and Volume Properties
  Accessible surface: 583.111  Positive charged surface: 455.843  Negative charged surface: 123.196  Volume: 372.875
  Hydrophobic surface: 486.238  Hydrophilic surface: 96.873
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 3
 
 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:


MMs03458927
PUBCHEM-ZINC05955154