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CHEMDIV-ZINC03614366

 MMsINC code: MMs00911256
Type: Ionized
Formula: C26H29N2O3+
SMILES:   O1c2cc(ccc2OC1)C([NH+](Cc1ccccc1)C)C(=O)Nc1ccc(cc1)C(C)C
InChI:   InChI=1/C26H28N2O3/c1-18(2)20-9-12-22(13-10-20)27-26(29)25(28(3)16-19-7-5-4-6-8-19)21-11-14-23-24(15-21)31-17-30-23/h4-15,18,25H,16-17H2,1-3H3,(H,27,29)/p+1/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=93.1717 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.529 g/mol  logS: -6.45573  SlogP: 4.2953  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.101387  Sterimol/B1: 3.25896  Sterimol/B2: 4.92956  Sterimol/B3: 6.32188
  Sterimol/B4: 7.9738  Sterimol/L: 17.8932 
 
 Surface and Volume Properties
  Accessible surface: 737.672  Positive charged surface: 497.573  Negative charged surface: 240.099  Volume: 430.375
  Hydrophobic surface: 610.708  Hydrophilic surface: 126.964
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00911255
CHEMDIV-ZINC03614366