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IFLAB-ZINC04086864

 MMsINC code: MMs02014631
Type: Neutral
Formula: C20H25N2OS+
SMILES:   s1cccc1C1(O)N2C(=[N+](C1)c1cc(ccc1C)C)CCCCC2
InChI:   InChI=1/C20H25N2OS/c1-15-9-10-16(2)17(13-15)21-14-20(23,18-7-6-12-24-18)22-11-5-3-4-8-19(21)22/h6-7,9-10,12-13,23H,3-5,8,11,14H2,1-2H3/q+1/t20-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.149 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 341.499 g/mol  logS: -4.29266  SlogP: 4.45384  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.261174  Sterimol/B1: 2.38453  Sterimol/B2: 2.48615  Sterimol/B3: 6.39231
  Sterimol/B4: 8.59592  Sterimol/L: 13.759 
 
 Surface and Volume Properties
  Accessible surface: 568.359  Positive charged surface: 356.296  Negative charged surface: 212.063  Volume: 342.875
  Hydrophobic surface: 526.262  Hydrophilic surface: 42.097
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.