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COMGENEX-ZINC06689435

 MMsINC code: MMs01184559
Type: Neutral
Formula: C19H21N3OS
SMILES:   s1cccc1C(=O)N(Cc1nccn1Cc1ccccc1C)CC
InChI:   InChI=1/C19H21N3OS/c1-3-21(19(23)17-9-6-12-24-17)14-18-20-10-11-22(18)13-16-8-5-4-7-15(16)2/h4-12H,3,13-14H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.021 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 339.463 g/mol  logS: -3.89867  SlogP: 4.49642  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.143686  Sterimol/B1: 3.37401  Sterimol/B2: 3.77942  Sterimol/B3: 4.67643
  Sterimol/B4: 6.57666  Sterimol/L: 15.8049 
 
 Surface and Volume Properties
  Accessible surface: 555.527  Positive charged surface: 342.055  Negative charged surface: 213.472  Volume: 330.875
  Hydrophobic surface: 484.233  Hydrophilic surface: 71.294
 
 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: no related molecules available.