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CHEMDIV-ZINC04597516

 MMsINC code: MMs00938789
Type: Neutral
Formula: C24H24N5+
SMILES:   [nH+]1c2c(n(Cc3ccccc3)c1CNc1cc3ncn(c3cc1)CC)cccc2
InChI:   InChI=1/C24H23N5/c1-2-28-17-26-21-14-19(12-13-22(21)28)25-15-24-27-20-10-6-7-11-23(20)29(24)16-18-8-4-3-5-9-18/h3-14,17,25H,2,15-16H2,1H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=77.6519 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.491 g/mol  logS: -5.4792  SlogP: 5.2846  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0735918  Sterimol/B1: 2.35223  Sterimol/B2: 4.37166  Sterimol/B3: 5.02077
  Sterimol/B4: 7.40071  Sterimol/L: 18.4407 
 
 Surface and Volume Properties
  Accessible surface: 673.825  Positive charged surface: 443.504  Negative charged surface: 230.32  Volume: 391.25
  Hydrophobic surface: 559.655  Hydrophilic surface: 114.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs00938790
CHEMDIV-ZINC04597516