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CHEMBRIDGE-ZINC02975205

 MMsINC code: MMs00744282
Type: Neutral
Formula: C22H25N2S+
SMILES:   s1c2cc(C)c(cc2[n+](CC)c1\C=C\N1CCCc2c1cccc2)C
InChI:   InChI=1/C22H25N2S/c1-4-24-20-14-16(2)17(3)15-21(20)25-22(24)11-13-23-12-7-9-18-8-5-6-10-19(18)23/h5-6,8,10-11,13-15H,4,7,9,12H2,1-3H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.406 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 349.522 g/mol  logS: -5.4  SlogP: 5.51541  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0324227  Sterimol/B1: 2.02117  Sterimol/B2: 2.57125  Sterimol/B3: 5.18817
  Sterimol/B4: 8.00708  Sterimol/L: 17.8414 
 
 Surface and Volume Properties
  Accessible surface: 628.285  Positive charged surface: 388.05  Negative charged surface: 240.236  Volume: 358
  Hydrophobic surface: 579.529  Hydrophilic surface: 48.756
 
 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.