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NCID-ZINC01714225

 MMsINC code: MMs02340506
Type: Neutral
Formula: C28H26N7O3+
SMILES:   O=C(Nc1ccc(cc1)C(=O)Nc1ccc[n+](c1)C)c1ccc(cc1)C(=O)Nc1ccc(NC
(N)=N)cc1
InChI:   InChI=1/C28H25N7O3/c1-35-16-2-3-24(17-35)33-27(38)20-8-10-21(11-9-20)31-25(36)18-4-6-19(7-5-18)26(37)32-22-12-14-23(15-13-22)34-28(29)30/h2-17H,1H3,(H6-,29,30,31,32,33,34,36,37,38)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=153.724 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 508.562 g/mol  logS: -6.25639  SlogP: 3.93257  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00453806  Sterimol/B1: 2.32693  Sterimol/B2: 3.18796  Sterimol/B3: 3.68604
  Sterimol/B4: 5.15689  Sterimol/L: 29.8029 
 
 Surface and Volume Properties
  Accessible surface: 842.884  Positive charged surface: 542.716  Negative charged surface: 300.168  Volume: 476.875
  Hydrophobic surface: 538.733  Hydrophilic surface: 304.151
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules


MMs02340507
NCID-ZINC01714225