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PUBCHEM-ZINC05940890

 MMsINC code: MMs03454128
Type: Ionized
Formula: C23H23N7O+2
SMILES:   O=C(Nc1ccc(cc1)C[NH3+])c1cc(Nc2ncccn2)c2cc(ccc2c1)C(=[NH2+])
N
InChI:   InChI=1/C23H21N7O/c24-13-14-2-6-18(7-3-14)29-22(31)17-10-15-4-5-16(21(25)26)11-19(15)20(12-17)30-23-27-8-1-9-28-23/h1-12H,13,24H2,(H3,25,26)(H,29,31)(H,27,28,30)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.4704 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 413.485 g/mol  logS: -6.42669  SlogP: 1.0984  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295736  Sterimol/B1: 2.45427  Sterimol/B2: 2.6222  Sterimol/B3: 4.00051
  Sterimol/B4: 10.9163  Sterimol/L: 20.2871 
 
 Surface and Volume Properties
  Accessible surface: 731.479  Positive charged surface: 516.633  Negative charged surface: 204.465  Volume: 399.125
  Hydrophobic surface: 447.363  Hydrophilic surface: 284.116
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 3
  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:


MMs03454127
PUBCHEM-ZINC05940890