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NCID-ZINC04821857

 MMsINC code: MMs02409483
Type: Ionized
Formula: C22H23N7O2+2
SMILES:   O=C(Nc1ccc(cc1)C(=[NH2+])N)c1ccc(cc1N)C(=O)Nc1ccc(cc1)C(=[NH
2+])N
InChI:   InChI=1/C22H21N7O2/c23-18-11-14(21(30)28-15-6-1-12(2-7-15)19(24)25)5-10-17(18)22(31)29-16-8-3-13(4-9-16)20(26)27/h1-11H,23H2,(H3,24,25)(H3,26,27)(H,28,30)(H,29,31)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.8218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 417.473 g/mol  logS: -5.90272  SlogP: -1.2978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0164898  Sterimol/B1: 3.15607  Sterimol/B2: 3.21846  Sterimol/B3: 3.25532
  Sterimol/B4: 6.42508  Sterimol/L: 24.1842 
 
 Surface and Volume Properties
  Accessible surface: 733.076  Positive charged surface: 488.225  Negative charged surface: 244.851  Volume: 395
  Hydrophobic surface: 362.582  Hydrophilic surface: 370.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 2  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:


MMs02409482
NCID-ZINC04821857