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COMGENEX-ZINC04507091

 MMsINC code: MMs01142933
Type: Neutral
Formula: C22H27N3OS
SMILES:   s1c2n(CCCc3ccccc3)c(cc2cc1)C(=O)N1CCN(CC1)CC
InChI:   InChI=1/C22H27N3OS/c1-2-23-12-14-24(15-13-23)21(26)20-17-19-10-16-27-22(19)25(20)11-6-9-18-7-4-3-5-8-18/h3-5,7-8,10,16-17H,2,6,9,11-15H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=126.402 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.544 g/mol  logS: -4.58518  SlogP: 4.37967  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.160267  Sterimol/B1: 2.2126  Sterimol/B2: 4.27002  Sterimol/B3: 6.03359
  Sterimol/B4: 9.67907  Sterimol/L: 15.5768 
 
 Surface and Volume Properties
  Accessible surface: 673.967  Positive charged surface: 426.423  Negative charged surface: 241.205  Volume: 385
  Hydrophobic surface: 624.377  Hydrophilic surface: 49.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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


MMs01142934
COMGENEX-ZINC04507091