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ASINEX-ZINC04832088

 MMsINC code: MMs00375315
Type: Neutral
Formula: C18H23N4+
SMILES:   [nH+]1c2c(ncc(N)c2C)n(Cc2ccccc2)c1CCCC
InChI:   InChI=1/C18H22N4/c1-3-4-10-16-21-17-13(2)15(19)11-20-18(17)22(16)12-14-8-6-5-7-9-14/h5-9,11H,3-4,10,12,19H2,1-2H3/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.2423 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 295.41 g/mol  logS: -4.52687  SlogP: 3.39829  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.116177  Sterimol/B1: 2.40613  Sterimol/B2: 3.09637  Sterimol/B3: 4.0998
  Sterimol/B4: 9.97638  Sterimol/L: 14.3169 
 
 Surface and Volume Properties
  Accessible surface: 564.95  Positive charged surface: 409.264  Negative charged surface: 155.686  Volume: 313.75
  Hydrophobic surface: 441.643  Hydrophilic surface: 123.307
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 3
  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


MMs00375316
ASINEX-ZINC04832088