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ASINEX-ZINC01358299

 MMsINC code: MMs00245132
Type: Neutral
Formula: C20H23N4S+
SMILES:   S=C(Nc1ccc(cc1)C)N1CC(CCC1)c1[nH+]c2c([nH]1)cccc2
InChI:   InChI=1/C20H22N4S/c1-14-8-10-16(11-9-14)21-20(25)24-12-4-5-15(13-24)19-22-17-6-2-3-7-18(17)23-19/h2-3,6-11,15H,4-5,12-13H2,1H3,(H,21,25)(H,22,23)/p+1/t15-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=47.894 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.498 g/mol  logS: -5.73314  SlogP: 3.86682  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0726897  Sterimol/B1: 2.36078  Sterimol/B2: 4.17247  Sterimol/B3: 4.91144
  Sterimol/B4: 7.55954  Sterimol/L: 18.687 
 
 Surface and Volume Properties
  Accessible surface: 627.873  Positive charged surface: 393.113  Negative charged surface: 234.76  Volume: 351.625
  Hydrophobic surface: 491.378  Hydrophilic surface: 136.495
 
 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


MMs00245133
ASINEX-ZINC01358299