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ASINEX-ZINC04536423

 MMsINC code: MMs00349722
Type: Neutral
Formula: C25H25N2+
SMILES:   [NH+]1(CCCCC1c1cccnc1)Cc1c2c(cc3c1cccc3)cccc2
InChI:   InChI=1/C25H24N2/c1-3-11-22-19(8-1)16-20-9-2-4-12-23(20)24(22)18-27-15-6-5-13-25(27)21-10-7-14-26-17-21/h1-4,7-12,14,16-17,25H,5-6,13,15,18H2/p+1/t25-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=78.0449 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 353.489 g/mol  logS: -6.25161  SlogP: 5.06  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.250612  Sterimol/B1: 3.15179  Sterimol/B2: 3.76061  Sterimol/B3: 5.73478
  Sterimol/B4: 8.5328  Sterimol/L: 13.8409 
 
 Surface and Volume Properties
  Accessible surface: 598.641  Positive charged surface: 382.962  Negative charged surface: 200.124  Volume: 373
  Hydrophobic surface: 576.942  Hydrophilic surface: 21.699
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs00349723
ASINEX-ZINC04536423