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COMGENEX-ZINC04977789

 MMsINC code: MMs01172213
Type: Ionized
Formula: C22H30N5OS+
SMILES:   s1cc(nc1-n1ncc(C(=O)NCCCCCC[NH3+])c1CC)-c1ccc(cc1)C
InChI:   InChI=1/C22H29N5OS/c1-3-20-18(21(28)24-13-7-5-4-6-12-23)14-25-27(20)22-26-19(15-29-22)17-10-8-16(2)9-11-17/h8-11,14-15H,3-7,12-13,23H2,1-2H3,(H,24,28)/p+1

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Potential Energy
Epot(MMFF94)=54.0899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 412.582 g/mol  logS: -5.0146  SlogP: 3.39869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00880088  Sterimol/B1: 2.12533  Sterimol/B2: 2.55002  Sterimol/B3: 3.44946
  Sterimol/B4: 10.0233  Sterimol/L: 25.0576 
 
 Surface and Volume Properties
  Accessible surface: 765.661  Positive charged surface: 555.478  Negative charged surface: 210.184  Volume: 415.375
  Hydrophobic surface: 597.665  Hydrophilic surface: 167.996
 
 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:


MMs01172212
COMGENEX-ZINC04977789