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ASINEX-ZINC04410976

 MMsINC code: MMs00333418
Type: Ionized
Formula: C22H26N3O3S+
SMILES:   s1c2cc(n(c2cc1)CC(=O)c1ccccc1)C(=O)NCCC[NH+]1CCOCC1
InChI:   InChI=1/C22H25N3O3S/c26-20(17-5-2-1-3-6-17)16-25-18-7-14-29-21(18)15-19(25)22(27)23-8-4-9-24-10-12-28-13-11-24/h1-3,5-7,14-15H,4,8-13,16H2,(H,23,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=65.1081 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.534 g/mol  logS: -3.95639  SlogP: 1.8871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0977702  Sterimol/B1: 2.56615  Sterimol/B2: 4.1582  Sterimol/B3: 4.51049
  Sterimol/B4: 12.2994  Sterimol/L: 17.5857 
 
 Surface and Volume Properties
  Accessible surface: 714.68  Positive charged surface: 465.391  Negative charged surface: 249.29  Volume: 398.75
  Hydrophobic surface: 617.628  Hydrophilic surface: 97.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs00333417
ASINEX-ZINC04410976