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ASINEX-ZINC00784121

 MMsINC code: MMs00162865
Type: Ionized
Formula: C23H27N4OS+
SMILES:   s1c(cnc1NC(=O)C)CN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1
InChI:   InChI=1/C23H26N4OS/c1-18(28)25-23-24-16-21(29-23)17-26-12-14-27(15-13-26)22(19-8-4-2-5-9-19)20-10-6-3-7-11-20/h2-11,16,22H,12-15,17H2,1H3,(H,24,25,28)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.2553 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 407.562 g/mol  logS: -4.64821  SlogP: 2.9535  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0670264  Sterimol/B1: 3.85335  Sterimol/B2: 4.07246  Sterimol/B3: 5.77552
  Sterimol/B4: 5.949  Sterimol/L: 20.1139 
 
 Surface and Volume Properties
  Accessible surface: 715.785  Positive charged surface: 467.041  Negative charged surface: 248.744  Volume: 408.375
  Hydrophobic surface: 616.211  Hydrophilic surface: 99.574
 
 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:


MMs00162864
ASINEX-ZINC00784121