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PUBCHEM-ZINC00719487

 MMsINC code: MMs02732886
Type: Neutral
Formula: C22H25N7O3+2
SMILES:   O=C1NC(=NC=2NC(C)C(N(C1=2)C(=O)c1ccc[n+](c1)C)C)NC(=O)c1ccc[
n+](c1)C
InChI:   InChI=1/C22H23N7O3/c1-13-14(2)29(21(32)16-8-6-10-28(4)12-16)17-18(23-13)24-22(26-20(17)31)25-19(30)15-7-5-9-27(3)11-15/h5-14H,1-4H3,(H-2,23,24,25,26,30,31)/p+2/t13-,14-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=211.576 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 435.488 g/mol  logS: -2.71098  SlogP: -0.0387  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0373143  Sterimol/B1: 2.13439  Sterimol/B2: 2.97032  Sterimol/B3: 5.9557
  Sterimol/B4: 6.34251  Sterimol/L: 21.2203 
 
 Surface and Volume Properties
  Accessible surface: 703.867  Positive charged surface: 547.806  Negative charged surface: 156.061  Volume: 399
  Hydrophobic surface: 394.537  Hydrophilic surface: 309.33
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.