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PUBCHEM-ZINC06582484

 MMsINC code: MMs03808246
Type: Ionized
Formula: C22H21N5+2
SMILES:   [NH2+]=C(N)c1ccc(cc1)-c1[nH]c2c(ccc(c2)C(=[NH2+])N)c1-c1cccc
c1
InChI:   InChI=1/C22H19N5/c23-21(24)15-8-6-14(7-9-15)20-19(13-4-2-1-3-5-13)17-11-10-16(22(25)26)12-18(17)27-20/h1-12,27H,(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)=53.8082 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 355.445 g/mol  logS: -7.35332  SlogP: 0.4307  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0530322  Sterimol/B1: 2.46797  Sterimol/B2: 3.37272  Sterimol/B3: 3.75387
  Sterimol/B4: 9.5143  Sterimol/L: 17.8643 
 
 Surface and Volume Properties
  Accessible surface: 642.643  Positive charged surface: 434.167  Negative charged surface: 204.005  Volume: 355.25
  Hydrophobic surface: 371.408  Hydrophilic surface: 271.235
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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Parent related molecule:


MMs03808245
PUBCHEM-ZINC06582484