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PUBCHEM-ZINC02972508

 MMsINC code: MMs02970084
Type: Ionized
Formula: C23H27N4O2S+
SMILES:   s1cccc1C(=O)NCC([NH+]1CCN(CC1)c1ccccc1OC)c1cccnc1
InChI:   InChI=1/C23H26N4O2S/c1-29-21-8-3-2-7-19(21)26-11-13-27(14-12-26)20(18-6-4-10-24-16-18)17-25-23(28)22-9-5-15-30-22/h2-10,15-16,20H,11-14,17H2,1H3,(H,25,28)/p+1/t20-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=124.743 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.561 g/mol  logS: -3.64191  SlogP: 2.1234  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0763799  Sterimol/B1: 2.10518  Sterimol/B2: 3.75444  Sterimol/B3: 4.58528
  Sterimol/B4: 9.45464  Sterimol/L: 19.6542 
 
 Surface and Volume Properties
  Accessible surface: 700.79  Positive charged surface: 476.637  Negative charged surface: 224.152  Volume: 416.5
  Hydrophobic surface: 625.126  Hydrophilic surface: 75.664
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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:


MMs02970083
PUBCHEM-ZINC02972508