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CHEMDIV-ZINC03658319

 MMsINC code: MMs00915456
Type: Ionized
Formula: C24H28N3O2S+
SMILES:   S(c1ccc(cc1)C)c1nc2c(cccc2)c(c1)C(=O)NCCC[NH+]1CCOCC1
InChI:   InChI=1/C24H27N3O2S/c1-18-7-9-19(10-8-18)30-23-17-21(20-5-2-3-6-22(20)26-23)24(28)25-11-4-12-27-13-15-29-16-14-27/h2-3,5-10,17H,4,11-16H2,1H3,(H,25,28)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.6607 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.573 g/mol  logS: -6.11674  SlogP: 2.72942  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0407901  Sterimol/B1: 3.29831  Sterimol/B2: 3.62928  Sterimol/B3: 4.39801
  Sterimol/B4: 8.92557  Sterimol/L: 21.5971 
 
 Surface and Volume Properties
  Accessible surface: 753.766  Positive charged surface: 512.051  Negative charged surface: 236.023  Volume: 421
  Hydrophobic surface: 628.51  Hydrophilic surface: 125.256
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00915455
CHEMDIV-ZINC03658319