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PUBCHEM-ZINC04925409

 MMsINC code: MMs03184271
Type: Neutral
Formula: C24H24N6
SMILES:   n1nnn(CCc2ccccc2)c1C(N1CCc2c(C1)cccc2)c1ccncc1
InChI:   InChI=1/C24H24N6/c1-2-6-19(7-3-1)12-17-30-24(26-27-28-30)23(21-10-14-25-15-11-21)29-16-13-20-8-4-5-9-22(20)18-29/h1-11,14-15,23H,12-13,16-18H2/t23-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=97.1808 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.498 g/mol  logS: -3.22364  SlogP: 4.08674  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.175489  Sterimol/B1: 2.72908  Sterimol/B2: 3.97656  Sterimol/B3: 6.8496
  Sterimol/B4: 7.84203  Sterimol/L: 17.7853 
 
 Surface and Volume Properties
  Accessible surface: 652.241  Positive charged surface: 390.24  Negative charged surface: 228.791  Volume: 392.375
  Hydrophobic surface: 603.42  Hydrophilic surface: 48.821
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs03184272
PUBCHEM-ZINC04925409