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CHEMDIV-ZINC06806261

 MMsINC code: MMs01033566
Type: Ionized
Formula: C21H31N4OS+
SMILES:   s1c2cc(ccc2nc1N1CCCCC1)C(=O)NCC[NH+]1CCCCC1C
InChI:   InChI=1/C21H30N4OS/c1-16-7-3-6-11-24(16)14-10-22-20(26)17-8-9-18-19(15-17)27-21(23-18)25-12-4-2-5-13-25/h8-9,15-16H,2-7,10-14H2,1H3,(H,22,26)/p+1/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.8983 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.572 g/mol  logS: -4.45428  SlogP: 2.4737  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0328389  Sterimol/B1: 2.00448  Sterimol/B2: 2.56612  Sterimol/B3: 4.86363
  Sterimol/B4: 6.2934  Sterimol/L: 22.0066 
 
 Surface and Volume Properties
  Accessible surface: 699.928  Positive charged surface: 529.372  Negative charged surface: 170.556  Volume: 391
  Hydrophobic surface: 589.554  Hydrophilic surface: 110.374
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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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Parent related molecule:


MMs01033565
CHEMDIV-ZINC06806261