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CHEMDIV-ZINC00257030

 MMsINC code: MMs00846812
Type: Neutral
Formula: C21H26N4+2
SMILES:   [nH+]1c2cc(ccc2[nH]c1CCC)Cc1cc2[nH+]c([nH]c2cc1)CCC
InChI:   InChI=1/C21H24N4/c1-3-5-20-22-16-9-7-14(12-18(16)24-20)11-15-8-10-17-19(13-15)25-21(23-17)6-4-2/h7-10,12-13H,3-6,11H2,1-2H3,(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)=37.6728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.467 g/mol  logS: -5.71044  SlogP: 3.77311  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0702688  Sterimol/B1: 2.20597  Sterimol/B2: 4.24199  Sterimol/B3: 5.44594
  Sterimol/B4: 6.97203  Sterimol/L: 21.5686 
 
 Surface and Volume Properties
  Accessible surface: 668.807  Positive charged surface: 505.21  Negative charged surface: 163.598  Volume: 354
  Hydrophobic surface: 486.052  Hydrophilic surface: 182.755
 
 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


MMs00846813
CHEMDIV-ZINC00257030