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NCID-ZINC01607984

 MMsINC code: MMs02259566
Type: Ionized
Formula: C27H40N6O2+2
SMILES:   Oc1ccc(Nc2nc(nc(c2)C)Nc2cc(C[NH+](CC)CC)c(O)cc2)cc1C[NH+](CC
)CC
InChI:   InChI=1/C27H38N6O2/c1-6-32(7-2)17-20-15-22(10-12-24(20)34)29-26-14-19(5)28-27(31-26)30-23-11-13-25(35)21(16-23)18-33(8-3)9-4/h10-16,34-35H,6-9,17-18H2,1-5H3,(H2,28,29,30,31)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=24.1947 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 480.657 g/mol  logS: -5.03383  SlogP: 3.06562  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0296183  Sterimol/B1: 3.32778  Sterimol/B2: 4.32133  Sterimol/B3: 4.58794
  Sterimol/B4: 8.56118  Sterimol/L: 23.8357 
 
 Surface and Volume Properties
  Accessible surface: 866.308  Positive charged surface: 642.035  Negative charged surface: 224.272  Volume: 504
  Hydrophobic surface: 640.412  Hydrophilic surface: 225.896
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 2
  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:


MMs02259565
NCID-ZINC01607984