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CHEMBLOCK-ZINC03878361

 MMsINC code: MMs00540619
Type: Neutral
Formula: C24H25N4+
SMILES:   [NH+]1(CCN(CC1)c1ccc(Nc2c3c(nc4c2cccc4)cccc3)cc1)C
InChI:   InChI=1/C24H24N4/c1-27-14-16-28(17-15-27)19-12-10-18(11-13-19)25-24-20-6-2-4-8-22(20)26-23-9-5-3-7-21(23)24/h2-13H,14-17H2,1H3,(H,25,26)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=142.996 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.492 g/mol  logS: -5.39017  SlogP: 3.4663  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608819  Sterimol/B1: 3.78584  Sterimol/B2: 4.34829  Sterimol/B3: 5.57274
  Sterimol/B4: 6.80839  Sterimol/L: 18.0511 
 
 Surface and Volume Properties
  Accessible surface: 656.712  Positive charged surface: 462.624  Negative charged surface: 187.756  Volume: 382.5
  Hydrophobic surface: 558.579  Hydrophilic surface: 98.133
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  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


MMs00540620
CHEMBLOCK-ZINC03878361