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ENAMINE-ZINC05503556

 MMsINC code: MMs01617362
Type: Neutral
Formula: C21H27N2S+
SMILES:   s1c2c([n+](CC)c1C=C1C=C(N(CCCC)C(=C1)C)C)cccc2
InChI:   InChI=1/C21H27N2S/c1-5-7-12-23-16(3)13-18(14-17(23)4)15-21-22(6-2)19-10-8-9-11-20(19)24-21/h8-11,13-15H,5-7,12H2,1-4H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=129.628 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.527 g/mol  logS: -4.836  SlogP: 5.7818  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0728548  Sterimol/B1: 2.29279  Sterimol/B2: 3.73093  Sterimol/B3: 6.22116
  Sterimol/B4: 6.75818  Sterimol/L: 17.3118 
 
 Surface and Volume Properties
  Accessible surface: 620.324  Positive charged surface: 399.659  Negative charged surface: 215.769  Volume: 360
  Hydrophobic surface: 550.39  Hydrophilic surface: 69.934
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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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Ions/Tautomers related molecules: no related molecules available.