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PUBCHEM-ZINC03730028

 MMsINC code: MMs03060537
Type: Ionized
Formula: C26H27N2OS+
SMILES:   s1c2c(cc1C([NH+]1CCNCC1)c1cc(OCc3ccccc3)ccc1)cccc2
InChI:   InChI=1/C26H26N2OS/c1-2-7-20(8-3-1)19-29-23-11-6-10-22(17-23)26(28-15-13-27-14-16-28)25-18-21-9-4-5-12-24(21)30-25/h1-12,17-18,26-27H,13-16,19H2/p+1/t26-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=106.827 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 415.581 g/mol  logS: -6.38725  SlogP: 4.4197  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.109076  Sterimol/B1: 2.17754  Sterimol/B2: 5.35844  Sterimol/B3: 7.03996
  Sterimol/B4: 7.70458  Sterimol/L: 19.0576 
 
 Surface and Volume Properties
  Accessible surface: 732.011  Positive charged surface: 472.802  Negative charged surface: 253.643  Volume: 423.75
  Hydrophobic surface: 683.67  Hydrophilic surface: 48.341
 
 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:


MMs03060536
PUBCHEM-ZINC03730028