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PUBCHEM-ZINC02017782

 MMsINC code: MMs02853504
Type: Ionized
Formula: C22H21N5O+2
SMILES:   O(c1ccc(cc1)-c1[nH]c2c(c1)cc(cc2)C(=[NH2+])N)c1ccc(cc1)C(=[N
H2+])N
InChI:   InChI=1/C22H19N5O/c23-21(24)14-3-8-18(9-4-14)28-17-6-1-13(2-7-17)20-12-16-11-15(22(25)26)5-10-19(16)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)=56.5853 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 371.444 g/mol  logS: -6.70965  SlogP: 0.556  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.028175  Sterimol/B1: 2.19551  Sterimol/B2: 4.30897  Sterimol/B3: 4.44396
  Sterimol/B4: 4.83667  Sterimol/L: 21.371 
 
 Surface and Volume Properties
  Accessible surface: 675.382  Positive charged surface: 442.178  Negative charged surface: 227.667  Volume: 363.375
  Hydrophobic surface: 406.76  Hydrophilic surface: 268.622
 
 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:


MMs02853503
PUBCHEM-ZINC02017782