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IBS-ZINC01803860

 MMsINC code: MMs01775782
Type: Neutral
Formula: C23H33N5+2
SMILES:   [n+]12c([nH]c3c1cccc3)c(C#N)c(C)c(CCCCC)c2NCCC[NH+](C)C
InChI:   InChI=1/C23H31N5/c1-5-6-7-11-18-17(2)19(16-24)23-26-20-12-8-9-13-21(20)28(23)22(18)25-14-10-15-27(3)4/h8-9,12-13H,5-7,10-11,14-15H2,1-4H3,(H,25,26)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.726 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 379.552 g/mol  logS: -6.62757  SlogP: 2.76587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.19375  Sterimol/B1: 3.99687  Sterimol/B2: 4.16786  Sterimol/B3: 6.35022
  Sterimol/B4: 8.974  Sterimol/L: 16.3341 
 
 Surface and Volume Properties
  Accessible surface: 702.694  Positive charged surface: 534.849  Negative charged surface: 167.846  Volume: 413.125
  Hydrophobic surface: 507.166  Hydrophilic surface: 195.528
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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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Ions/Tautomers related molecules


MMs01775783
IBS-ZINC01803860