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IBS-ZINC02266668

 MMsINC code: MMs01819078
Type: Ionized
Formula: C23H27FN5O2+
SMILES:   Fc1cc2c(N(C=C(C(=O)NCc3cccnc3)C2=O)CC)cc1N1CC[NH+](CC1)C
InChI:   InChI=1/C23H26FN5O2/c1-3-28-15-18(23(31)26-14-16-5-4-6-25-13-16)22(30)17-11-19(24)21(12-20(17)28)29-9-7-27(2)8-10-29/h4-6,11-13,15H,3,7-10,14H2,1-2H3,(H,26,31)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=108.751 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.5 g/mol  logS: -3.30247  SlogP: 1.0447  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0370708  Sterimol/B1: 2.42635  Sterimol/B2: 2.57636  Sterimol/B3: 4.64751
  Sterimol/B4: 9.67945  Sterimol/L: 19.7974 
 
 Surface and Volume Properties
  Accessible surface: 713.901  Positive charged surface: 546.739  Negative charged surface: 167.163  Volume: 411
  Hydrophobic surface: 531.577  Hydrophilic surface: 182.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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:


MMs01819077
IBS-ZINC02266668