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ENAMINE-ZINC03332761

 MMsINC code: MMs01377792
Type: Ionized
Formula: C22H27N4OS+
SMILES:   s1cc(c2c1nc(nc2NC1CCCC1)C[NH+]1CCOCC1)-c1ccccc1
InChI:   InChI=1/C22H26N4OS/c1-2-6-16(7-3-1)18-15-28-22-20(18)21(23-17-8-4-5-9-17)24-19(25-22)14-26-10-12-27-13-11-26/h1-3,6-7,15,17H,4-5,8-14H2,(H,23,24,25)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=73.1295 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.551 g/mol  logS: -6.01305  SlogP: 3.3943  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.124302  Sterimol/B1: 3.7141  Sterimol/B2: 4.39075  Sterimol/B3: 5.66104
  Sterimol/B4: 6.88498  Sterimol/L: 16.002 
 
 Surface and Volume Properties
  Accessible surface: 640.186  Positive charged surface: 455.717  Negative charged surface: 180.457  Volume: 389.875
  Hydrophobic surface: 574.97  Hydrophilic surface: 65.216
 
 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:


MMs01377791
ENAMINE-ZINC03332761