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IBS-ZINC01803860

 MMsINC code: MMs01775783
Type: Tautomer
Formula: C23H32N5+
SMILES:   [n+]12c([nH]c3c1cccc3)c(C#N)c(C)c(CCCCC)c2NCCCN(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+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=114.979 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.544 g/mol  logS: -6.65196  SlogP: 4.18297  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.216216  Sterimol/B1: 3.93574  Sterimol/B2: 4.89344  Sterimol/B3: 6.37763
  Sterimol/B4: 8.37231  Sterimol/L: 15.5514 
 
 Surface and Volume Properties
  Accessible surface: 690.756  Positive charged surface: 515.537  Negative charged surface: 175.218  Volume: 402.5
  Hydrophobic surface: 542.694  Hydrophilic surface: 148.062
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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:


MMs01775782
IBS-ZINC01803860