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PUBCHEM-ZINC06574243

 MMsINC code: MMs03804329
Type: Neutral
Formula: C22H23N4OS+
SMILES:   s1c(ccc1CC)-c1nc2c(cccc2)c(c1)C(=O)NCCC[n+]1cc[nH]c1
InChI:   InChI=1/C22H22N4OS/c1-2-16-8-9-21(28-16)20-14-18(17-6-3-4-7-19(17)25-20)22(27)24-10-5-12-26-13-11-23-15-26/h3-4,6-9,11,13-15H,2,5,10,12H2,1H3,(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=79.6284 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 391.519 g/mol  logS: -5.12239  SlogP: 4.22777  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0326303  Sterimol/B1: 2.57126  Sterimol/B2: 2.59214  Sterimol/B3: 4.52406
  Sterimol/B4: 13.4501  Sterimol/L: 16.2368 
 
 Surface and Volume Properties
  Accessible surface: 704.545  Positive charged surface: 492.93  Negative charged surface: 205.915  Volume: 384.625
  Hydrophobic surface: 521.4  Hydrophilic surface: 183.145
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.