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IBS-ZINC02194370

 MMsINC code: MMs01798345
Type: Neutral
Formula: C22H28N5O+
SMILES:   O1CCN(CC1)CCCNc1[n+]2c([nH]c3c2cccc3)c(C#N)c(c1)C(C)C
InChI:   InChI=1/C22H27N5O/c1-16(2)17-14-21(24-8-5-9-26-10-12-28-13-11-26)27-20-7-4-3-6-19(20)25-22(27)18(17)15-23/h3-4,6-7,14,16H,5,8-13H2,1-2H3,(H,24,25)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.9746 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 378.5 g/mol  logS: -5.75253  SlogP: 3.03588  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0403541  Sterimol/B1: 2.35752  Sterimol/B2: 2.53633  Sterimol/B3: 4.88164
  Sterimol/B4: 11.5045  Sterimol/L: 17.9199 
 
 Surface and Volume Properties
  Accessible surface: 678.38  Positive charged surface: 493.901  Negative charged surface: 184.479  Volume: 382.875
  Hydrophobic surface: 500.381  Hydrophilic surface: 177.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs01798346
IBS-ZINC02194370