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ENAMINE-ZINC03420527

 MMsINC code: MMs01431662
Type: Ionized
Formula: C23H28N5OS+
SMILES:   s1c2nc(nc(NCCc3c4c([nH]c3)cccc4)c2c(C)c1C)C[NH+]1CCOCC1
InChI:   InChI=1/C23H27N5OS/c1-15-16(2)30-23-21(15)22(26-20(27-23)14-28-9-11-29-12-10-28)24-8-7-17-13-25-19-6-4-3-5-18(17)19/h3-6,13,25H,7-12,14H2,1-2H3,(H,24,26,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.8037 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 422.577 g/mol  logS: -5.22388  SlogP: 3.12551  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12648  Sterimol/B1: 2.41872  Sterimol/B2: 4.30023  Sterimol/B3: 5.09383
  Sterimol/B4: 9.34965  Sterimol/L: 17.5059 
 
 Surface and Volume Properties
  Accessible surface: 712.954  Positive charged surface: 483.862  Negative charged surface: 220.311  Volume: 413.75
  Hydrophobic surface: 594.923  Hydrophilic surface: 118.031
 
 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:


MMs01431661
ENAMINE-ZINC03420527