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PUBCHEM-ZINC03688898

 MMsINC code: MMs03042803
Type: Ionized
Formula: C24H27N2OS+
SMILES:   s1c(ccc1C)-c1[nH]c2c(cc(OCc3ccccc3)cc2)c1CCCC[NH3+]
InChI:   InChI=1/C24H26N2OS/c1-17-10-13-23(28-17)24-20(9-5-6-14-25)21-15-19(11-12-22(21)26-24)27-16-18-7-3-2-4-8-18/h2-4,7-8,10-13,15,26H,5-6,9,14,16,25H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.5457 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.559 g/mol  logS: -5.92972  SlogP: 5.61479  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0427977  Sterimol/B1: 3.26978  Sterimol/B2: 4.35964  Sterimol/B3: 4.46613
  Sterimol/B4: 8.24052  Sterimol/L: 20.0431 
 
 Surface and Volume Properties
  Accessible surface: 732.985  Positive charged surface: 485.285  Negative charged surface: 242.522  Volume: 402.75
  Hydrophobic surface: 624.286  Hydrophilic surface: 108.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs03042802
PUBCHEM-ZINC03688898