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NCID-ZINC01590357

 MMsINC code: MMs02245315
Type: Neutral
Formula: C22H22N6+2
SMILES:   [NH2+]=C(N)c1ccc(Nc2ccc(cc2)-c2[nH]c3cc(ccc3c2)C(=[NH2+])N)c
c1
InChI:   InChI=1/C22H20N6/c23-21(24)14-5-9-18(10-6-14)27-17-7-3-13(4-8-17)19-11-15-1-2-16(22(25)26)12-20(15)28-19/h1-12,27-28H,(H3,23,24)(H3,25,26)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.3 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.46 g/mol  logS: -6.54726  SlogP: 0.5073  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0167416  Sterimol/B1: 3.27648  Sterimol/B2: 3.27796  Sterimol/B3: 3.75845
  Sterimol/B4: 5.49985  Sterimol/L: 22.4377 
 
 Surface and Volume Properties
  Accessible surface: 678.441  Positive charged surface: 448.483  Negative charged surface: 224.551  Volume: 370.125
  Hydrophobic surface: 393.681  Hydrophilic surface: 284.76
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02245316
NCID-ZINC01590357