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ENAMINE-ZINC06589376

 MMsINC code: MMs01680435
Type: Neutral
Formula: C20H28N5S+
SMILES:   s1c2nc(nc(NC(C)c3ncccc3)c2c(C)c1C)C[NH+](CC)CC
InChI:   InChI=1/C20H27N5S/c1-6-25(7-2)12-17-23-19(18-13(3)15(5)26-20(18)24-17)22-14(4)16-10-8-9-11-21-16/h8-11,14H,6-7,12H2,1-5H3,(H,22,23,24)/p+1/t14-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9895 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 370.545 g/mol  logS: -4.45744  SlogP: 3.66284  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0846409  Sterimol/B1: 3.0523  Sterimol/B2: 4.58791  Sterimol/B3: 5.46386
  Sterimol/B4: 9.33837  Sterimol/L: 14.0364 
 
 Surface and Volume Properties
  Accessible surface: 646.058  Positive charged surface: 432.708  Negative charged surface: 208.312  Volume: 380.875
  Hydrophobic surface: 541.052  Hydrophilic surface: 105.006
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  Chiral centers: 1
 
 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


MMs01680436
ENAMINE-ZINC06589376