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ASINEX-ZINC00809919

 MMsINC code: MMs00174757
Type: Neutral
Formula: C18H20N4+2
SMILES:   [nH+]1c2cc(ccc2[nH]c1CCc1[nH+]c2cc(ccc2[nH]1)C)C
InChI:   InChI=1/C18H18N4/c1-11-3-5-13-15(9-11)21-17(19-13)7-8-18-20-14-6-4-12(2)10-16(14)22-18/h3-6,9-10H,7-8H2,1-2H3,(H,19,21)(H,20,22)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 292.386 g/mol  logS: -4.65138  SlogP: 2.67938  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0116344  Sterimol/B1: 2.53126  Sterimol/B2: 2.55821  Sterimol/B3: 3.00239
  Sterimol/B4: 5.46878  Sterimol/L: 19.787 
 
 Surface and Volume Properties
  Accessible surface: 584.951  Positive charged surface: 408.91  Negative charged surface: 176.042  Volume: 300.25
  Hydrophobic surface: 448.075  Hydrophilic surface: 136.876
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 4
  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


MMs00174758
ASINEX-ZINC00809919