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ENAMINE-ZINC03332970

 MMsINC code: MMs01377933
Type: Ionized
Formula: C23H30N5OS+
SMILES:   s1c2nc(nc(Nc3ccc(N4CCOCC4)cc3)c2c(C)c1C)C[NH+]1CCCC1
InChI:   InChI=1/C23H29N5OS/c1-16-17(2)30-23-21(16)22(25-20(26-23)15-27-9-3-4-10-27)24-18-5-7-19(8-6-18)28-11-13-29-14-12-28/h5-8H,3-4,9-15H2,1-2H3,(H,24,25,26)/p+1

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Potential Energy
Epot(MMFF94)=93.2732 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 424.593 g/mol  logS: -5.40826  SlogP: 3.33344  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0660746  Sterimol/B1: 2.37672  Sterimol/B2: 3.28454  Sterimol/B3: 3.99417
  Sterimol/B4: 11.8241  Sterimol/L: 18.0628 
 
 Surface and Volume Properties
  Accessible surface: 712.265  Positive charged surface: 525.908  Negative charged surface: 180.379  Volume: 418.625
  Hydrophobic surface: 625.204  Hydrophilic surface: 87.061
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs01377932
ENAMINE-ZINC03332970