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CHEMDIV-ZINC06737261

 MMsINC code: MMs01005465
Type: Ionized
Formula: C23H25N4OS+
SMILES:   s1cccc1CN1C(Nc2ccc(cc2)C[NH+]2CCCC2)c2ncccc2C1=O
InChI:   InChI=1/C23H24N4OS/c28-23-20-6-3-11-24-21(20)22(27(23)16-19-5-4-14-29-19)25-18-9-7-17(8-10-18)15-26-12-1-2-13-26/h3-11,14,22,25H,1-2,12-13,15-16H2/p+1/t22-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8762 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.546 g/mol  logS: -3.88774  SlogP: 3.7168  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0746376  Sterimol/B1: 2.33576  Sterimol/B2: 2.70075  Sterimol/B3: 5.05022
  Sterimol/B4: 10.2344  Sterimol/L: 17.8044 
 
 Surface and Volume Properties
  Accessible surface: 685.467  Positive charged surface: 462.384  Negative charged surface: 223.083  Volume: 398.5
  Hydrophobic surface: 587.942  Hydrophilic surface: 97.525
 
 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:


MMs01005464
CHEMDIV-ZINC06737261