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COMGENEX-ZINC04373629

 MMsINC code: MMs01133405
Type: Neutral
Formula: C22H27N3OS
SMILES:   s1c2n(CCCc3ccccc3)c(cc2cc1)C(=O)NCCN1CCCC1
InChI:   InChI=1/C22H27N3OS/c26-21(23-11-15-24-12-4-5-13-24)20-17-19-10-16-27-22(19)25(20)14-6-9-18-7-2-1-3-8-18/h1-3,7-8,10,16-17H,4-6,9,11-15H2,(H,23,26)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=63.6172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.544 g/mol  logS: -4.7675  SlogP: 4.42757  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0535553  Sterimol/B1: 2.1435  Sterimol/B2: 2.29332  Sterimol/B3: 4.94348
  Sterimol/B4: 12.0823  Sterimol/L: 17.5524 
 
 Surface and Volume Properties
  Accessible surface: 701.769  Positive charged surface: 447.108  Negative charged surface: 249.04  Volume: 386
  Hydrophobic surface: 664.373  Hydrophilic surface: 37.396
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  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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Ions/Tautomers related molecules


MMs01133406
COMGENEX-ZINC04373629