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PUBCHEM-ZINC05825313

 MMsINC code: MMs03402495
Type: Neutral
Formula: C25H29N2OS+
SMILES:   s1cccc1-c1[n+](c2c([nH]1)cccc2)-c1cc(C(C)(C)C)c(O)c(c1)C(C)(
C)C
InChI:   InChI=1/C25H28N2OS/c1-24(2,3)17-14-16(15-18(22(17)28)25(4,5)6)27-20-11-8-7-10-19(20)26-23(27)21-12-9-13-29-21/h7-15,28H,1-6H3/p+1

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Potential Energy
Epot(MMFF94)=141.886 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.586 g/mol  logS: -8.85658  SlogP: 6.4737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.326633  Sterimol/B1: 2.81597  Sterimol/B2: 3.7527  Sterimol/B3: 6.97822
  Sterimol/B4: 8.66031  Sterimol/L: 13.205 
 
 Surface and Volume Properties
  Accessible surface: 653.568  Positive charged surface: 402.319  Negative charged surface: 251.249  Volume: 407.25
  Hydrophobic surface: 499.264  Hydrophilic surface: 154.304
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 2
  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.