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ENAMINE-ZINC06589413

 MMsINC code: MMs01680482
Type: Ionized
Formula: C20H23N6OS+
SMILES:   s1cc(nc1C)-c1cc(NC(=O)C[NH+]2CCN(CC2)c2ncccn2)ccc1
InChI:   InChI=1/C20H22N6OS/c1-15-23-18(14-28-15)16-4-2-5-17(12-16)24-19(27)13-25-8-10-26(11-9-25)20-21-6-3-7-22-20/h2-7,12,14H,8-11,13H2,1H3,(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2984 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.511 g/mol  logS: -4.09276  SlogP: 1.25212  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0533392  Sterimol/B1: 2.20995  Sterimol/B2: 3.5741  Sterimol/B3: 5.01561
  Sterimol/B4: 9.79286  Sterimol/L: 20.2148 
 
 Surface and Volume Properties
  Accessible surface: 695.374  Positive charged surface: 484.617  Negative charged surface: 210.757  Volume: 378.25
  Hydrophobic surface: 591.375  Hydrophilic surface: 103.999
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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:


MMs01680481
ENAMINE-ZINC06589413