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ENAMINE-ZINC00689524

 MMsINC code: MMs01235055
Type: Ionized
Formula: C23H24N3O2S+
SMILES:   s1c2cc(ccc2nc1-c1ccc(N2C(=O)C([NH+]3CCCCC3)CC2=O)cc1)C
InChI:   InChI=1/C23H23N3O2S/c1-15-5-10-18-20(13-15)29-22(24-18)16-6-8-17(9-7-16)26-21(27)14-19(23(26)28)25-11-3-2-4-12-25/h5-10,13,19H,2-4,11-12,14H2,1H3/p+1/t19-/m1/s1

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Potential Energy
Epot(MMFF94)=72.6016 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 406.53 g/mol  logS: -6.37139  SlogP: 2.97242  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334121  Sterimol/B1: 3.78994  Sterimol/B2: 4.12908  Sterimol/B3: 4.17046
  Sterimol/B4: 5.39605  Sterimol/L: 20.8899 
 
 Surface and Volume Properties
  Accessible surface: 680.179  Positive charged surface: 426.541  Negative charged surface: 253.638  Volume: 387
  Hydrophobic surface: 578.37  Hydrophilic surface: 101.809
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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:


MMs01235054
ENAMINE-ZINC00689524