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COMGENEX-ZINC06776855

 MMsINC code: MMs01209124
Type: Neutral
Formula: C24H26N3O3+
SMILES:   O1CCOc2c1cc(cc2)C1[NH+](CCn2c1ccc2)CC(=O)Nc1ccc(cc1)C
InChI:   InChI=1/C24H25N3O3/c1-17-4-7-19(8-5-17)25-23(28)16-27-12-11-26-10-2-3-20(26)24(27)18-6-9-21-22(15-18)30-14-13-29-21/h2-10,15,24H,11-14,16H2,1H3,(H,25,28)/p+1/t24-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.2036 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 404.49 g/mol  logS: -4.35878  SlogP: 2.55622  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086931  Sterimol/B1: 3.56648  Sterimol/B2: 4.70655  Sterimol/B3: 6.32019
  Sterimol/B4: 7.59925  Sterimol/L: 17.6213 
 
 Surface and Volume Properties
  Accessible surface: 700.942  Positive charged surface: 481.794  Negative charged surface: 219.148  Volume: 398.625
  Hydrophobic surface: 611.184  Hydrophilic surface: 89.758
 
 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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Ions/Tautomers related molecules


MMs01209125
COMGENEX-ZINC06776855