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COMGENEX-ZINC06663317

 MMsINC code: MMs01176452
Type: Neutral
Formula: C25H22N3O3+
SMILES:   O1c2c(OCC1C(=O)N(Cc1[nH+]cc[nH]1)c1cc(ccc1)-c1ccccc1)cccc2
InChI:   InChI=1/C25H21N3O3/c29-25(23-17-30-21-11-4-5-12-22(21)31-23)28(16-24-26-13-14-27-24)20-10-6-9-19(15-20)18-7-2-1-3-8-18/h1-15,23H,16-17H2,(H,26,27)/p+1/t23-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.596 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.469 g/mol  logS: -6.13085  SlogP: 4.1354  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0941686  Sterimol/B1: 2.33295  Sterimol/B2: 3.91531  Sterimol/B3: 4.23267
  Sterimol/B4: 9.90488  Sterimol/L: 17.484 
 
 Surface and Volume Properties
  Accessible surface: 700.726  Positive charged surface: 451.967  Negative charged surface: 243.993  Volume: 401.125
  Hydrophobic surface: 564.079  Hydrophilic surface: 136.647
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  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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Ions/Tautomers related molecules


MMs01176453
COMGENEX-ZINC06663317