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CHEMDIV-ZINC06732733

 MMsINC code: MMs01004237
Type: Neutral
Formula: C19H22N4+2
SMILES:   [nH+]1c2cc(ccc2[nH]c1CC)Cc1cc2[nH+]c([nH]c2cc1)CC
InChI:   InChI=1/C19H20N4/c1-3-18-20-14-7-5-12(10-16(14)22-18)9-13-6-8-15-17(11-13)23-19(4-2)21-15/h5-8,10-11H,3-4,9H2,1-2H3,(H,20,22)(H,21,23)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=38.3635 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 306.413 g/mol  logS: -4.68  SlogP: 2.99291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0966072  Sterimol/B1: 2.89374  Sterimol/B2: 4.12976  Sterimol/B3: 5.31879
  Sterimol/B4: 6.00658  Sterimol/L: 18.9555 
 
 Surface and Volume Properties
  Accessible surface: 611.492  Positive charged surface: 447.896  Negative charged surface: 163.595  Volume: 317.375
  Hydrophobic surface: 425.365  Hydrophilic surface: 186.127
 
 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


MMs01004238
CHEMDIV-ZINC06732733