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CHEMDIV-ZINC04094925

 MMsINC code: MMs00925644
Type: Neutral
Formula: C21H26N4+2
SMILES:   [nH+]1c2cc(ccc2[nH]c1C(C)C)Cc1cc2[nH+]c([nH]c2cc1)C(C)C
InChI:   InChI=1/C21H24N4/c1-12(2)20-22-16-7-5-14(10-18(16)24-20)9-15-6-8-17-19(11-15)25-21(23-17)13(3)4/h5-8,10-13H,9H2,1-4H3,(H,22,24)(H,23,25)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.4378 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.467 g/mol  logS: -5.08354  SlogP: 4.11497  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0777849  Sterimol/B1: 2.15966  Sterimol/B2: 4.55078  Sterimol/B3: 4.61285
  Sterimol/B4: 8.11455  Sterimol/L: 19.0763 
 
 Surface and Volume Properties
  Accessible surface: 652.082  Positive charged surface: 478.005  Negative charged surface: 174.078  Volume: 355.5
  Hydrophobic surface: 455.052  Hydrophilic surface: 197.03
 
 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


MMs00925645
CHEMDIV-ZINC04094925