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ENAMINE-ZINC03178622

 MMsINC code: MMs01296728
Type: Neutral
Formula: C21H27N2OS+
SMILES:   s1c2c([n+](CC)c1C=C1C=C(N(C(CC)CO)C(=C1)C)C)cccc2
InChI:   InChI=1/C21H27N2OS/c1-5-18(14-24)23-15(3)11-17(12-16(23)4)13-21-22(6-2)19-9-7-8-10-20(19)25-21/h7-13,18,24H,5-6,14H2,1-4H3/q+1/t18-/m0/s1

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Potential Energy
Epot(MMFF94)=206.632 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.526 g/mol  logS: -4.11824  SlogP: 4.7526  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0805921  Sterimol/B1: 2.06094  Sterimol/B2: 4.86865  Sterimol/B3: 5.37853
  Sterimol/B4: 6.50132  Sterimol/L: 16.6426 
 
 Surface and Volume Properties
  Accessible surface: 609.071  Positive charged surface: 406.029  Negative charged surface: 197.917  Volume: 359.75
  Hydrophobic surface: 517.786  Hydrophilic surface: 91.285
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: no related molecules available.