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CHEMDIV-ZINC06781675

 MMsINC code: MMs01021932
Type: Neutral
Formula: C23H27N6+
SMILES:   [NH+]1(CCC(Nc2nc3n(c4c(c3nn2)cccc4)CC)CC1)Cc1ccccc1
InChI:   InChI=1/C23H26N6/c1-2-29-20-11-7-6-10-19(20)21-22(29)25-23(27-26-21)24-18-12-14-28(15-13-18)16-17-8-4-3-5-9-17/h3-11,18H,2,12-16H2,1H3,(H,24,25,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=51.2182 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.511 g/mol  logS: -5.96364  SlogP: 3.1916  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0555632  Sterimol/B1: 2.38457  Sterimol/B2: 3.8281  Sterimol/B3: 4.66829
  Sterimol/B4: 8.06535  Sterimol/L: 20.0429 
 
 Surface and Volume Properties
  Accessible surface: 697.063  Positive charged surface: 471.538  Negative charged surface: 219.505  Volume: 395.25
  Hydrophobic surface: 584.504  Hydrophilic surface: 112.559
 
 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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Ions/Tautomers related molecules


MMs01021933
CHEMDIV-ZINC06781675