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PUBCHEM-ZINC05974176

 MMsINC code: MMs03469830
Type: Ionized
Formula: C22H20N8+2
SMILES:   [NH2+]=C(N)c1ccc(cc1)-c1[nH]c2cc(ccc2n1)-c1[nH]c2cc(ccc2n1)C
(=[NH2+])N
InChI:   InChI=1/C22H18N8/c23-19(24)11-1-3-12(4-2-11)21-27-16-8-6-14(10-18(16)29-21)22-28-15-7-5-13(20(25)26)9-17(15)30-22/h1-10H,(H3,23,24)(H3,25,26)(H,27,29)(H,28,30)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.7521 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.458 g/mol  logS: -8.45258  SlogP: -0.298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00770123  Sterimol/B1: 2.65029  Sterimol/B2: 2.96233  Sterimol/B3: 3.80245
  Sterimol/B4: 5.76105  Sterimol/L: 23.7076 
 
 Surface and Volume Properties
  Accessible surface: 694.072  Positive charged surface: 458.417  Negative charged surface: 235.655  Volume: 375.125
  Hydrophobic surface: 376.822  Hydrophilic surface: 317.25
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: 1  Oprea's lead like rule: 0
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Parent related molecule:


MMs03469829
PUBCHEM-ZINC05974176