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ASINEX-ZINC03211297

 MMsINC code: MMs00288293
Type: Ionized
Formula: C21H25N4O3S+
SMILES:   s1c2cc(ccc2nc1NC(=O)c1ccc(N)cc1)C(OCC[NH+](CC)CC)=O
InChI:   InChI=1/C21H24N4O3S/c1-3-25(4-2)11-12-28-20(27)15-7-10-17-18(13-15)29-21(23-17)24-19(26)14-5-8-16(22)9-6-14/h5-10,13H,3-4,11-12,22H2,1-2H3,(H,23,24,26)/p+1

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Potential Energy
Epot(MMFF94)=66.4797 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.522 g/mol  logS: -5.27225  SlogP: 2.2123  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0469718  Sterimol/B1: 2.58001  Sterimol/B2: 4.47475  Sterimol/B3: 5.94214
  Sterimol/B4: 6.03139  Sterimol/L: 21.8595 
 
 Surface and Volume Properties
  Accessible surface: 721.39  Positive charged surface: 459.191  Negative charged surface: 262.199  Volume: 395.375
  Hydrophobic surface: 488.199  Hydrophilic surface: 233.191
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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:


MMs00288292
ASINEX-ZINC03211297