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CHEMDIV-ZINC02297989

 MMsINC code: MMs00873355
Type: Ionized
Formula: C23H32N5OS+
SMILES:   s1c2c(ncnc2NCC[NH+]2CCOCC2)c2c3c(CCCC3)c(nc12)CCCC
InChI:   InChI=1/C23H31N5OS/c1-2-3-8-18-16-6-4-5-7-17(16)19-20-21(30-23(19)27-18)22(26-15-25-20)24-9-10-28-11-13-29-14-12-28/h15H,2-14H2,1H3,(H,24,25,26)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.8113 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 426.609 g/mol  logS: -6.4911  SlogP: 2.78781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0219147  Sterimol/B1: 2.15209  Sterimol/B2: 2.1829  Sterimol/B3: 4.37228
  Sterimol/B4: 9.70378  Sterimol/L: 21.0472 
 
 Surface and Volume Properties
  Accessible surface: 751.995  Positive charged surface: 603.624  Negative charged surface: 141.869  Volume: 422.375
  Hydrophobic surface: 598.15  Hydrophilic surface: 153.845
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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:


MMs00873354
CHEMDIV-ZINC02297989