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IBS-ZINC06759106

 MMsINC code: MMs01969244
Type: Neutral
Formula: C24H27N6+
SMILES:   [nH+]1ccccc1N1CCN(CC1)C=1n2nc(C)c(c2N=C(C=1)C)-c1ccc(cc1)C
InChI:   InChI=1/C24H26N6/c1-17-7-9-20(10-8-17)23-19(3)27-30-22(16-18(2)26-24(23)30)29-14-12-28(13-15-29)21-6-4-5-11-25-21/h4-11,16H,12-15H2,1-3H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=144.196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 399.522 g/mol  logS: -5.27626  SlogP: 3.70764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.04729  Sterimol/B1: 3.50591  Sterimol/B2: 3.65873  Sterimol/B3: 4.06535
  Sterimol/B4: 7.82591  Sterimol/L: 20.8495 
 
 Surface and Volume Properties
  Accessible surface: 711.077  Positive charged surface: 502.293  Negative charged surface: 208.784  Volume: 409.875
  Hydrophobic surface: 635.332  Hydrophilic surface: 75.745
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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


MMs01969245
IBS-ZINC06759106