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IBS-ZINC04889302

 MMsINC code: MMs01905427
Type: Neutral
Formula: C21H26N3+
SMILES:   [nH+]1c2c(n(CCCC)c1\C=C\c1ccc(N(C)C)cc1)cccc2
InChI:   InChI=1/C21H25N3/c1-4-5-16-24-20-9-7-6-8-19(20)22-21(24)15-12-17-10-13-18(14-11-17)23(2)3/h6-15H,4-5,16H2,1-3H3/p+1/b15-12+

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=50.0786 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 320.46 g/mol  logS: -4.72491  SlogP: 4.7583  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0390811  Sterimol/B1: 2.14777  Sterimol/B2: 2.53642  Sterimol/B3: 4.63065
  Sterimol/B4: 10.2593  Sterimol/L: 18.4914 
 
 Surface and Volume Properties
  Accessible surface: 649.934  Positive charged surface: 471.661  Negative charged surface: 178.273  Volume: 352.75
  Hydrophobic surface: 582.135  Hydrophilic surface: 67.799
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01905428
IBS-ZINC04889302