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ASINEX-ZINC04966604

 MMsINC code: MMs00415355
Type: Ionized
Formula: C19H26N3OS+
SMILES:   s1c2c(nc1C1CC[NH+](CC1)CC(=O)NC1CCCC1)cccc2
InChI:   InChI=1/C19H25N3OS/c23-18(20-15-5-1-2-6-15)13-22-11-9-14(10-12-22)19-21-16-7-3-4-8-17(16)24-19/h3-4,7-8,14-15H,1-2,5-6,9-13H2,(H,20,23)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.7678 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 344.503 g/mol  logS: -3.36577  SlogP: 2.1174  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0416557  Sterimol/B1: 3.23861  Sterimol/B2: 4.06234  Sterimol/B3: 4.09038
  Sterimol/B4: 4.2668  Sterimol/L: 20.6847 
 
 Surface and Volume Properties
  Accessible surface: 634.912  Positive charged surface: 445.954  Negative charged surface: 188.959  Volume: 343
  Hydrophobic surface: 557.744  Hydrophilic surface: 77.168
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00415354
ASINEX-ZINC04966604