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CHEMDIV-ZINC05660450

 MMsINC code: MMs00997098
Type: Neutral
Formula: C23H21N3OS
SMILES:   s1c2CCCCc2c2c1ncnc2Nc1ccc(OCc2ccccc2)cc1
InChI:   InChI=1/C23H21N3OS/c1-2-6-16(7-3-1)14-27-18-12-10-17(11-13-18)26-22-21-19-8-4-5-9-20(19)28-23(21)25-15-24-22/h1-3,6-7,10-13,15H,4-5,8-9,14H2,(H,24,25,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=101.135 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 387.507 g/mol  logS: -7.39134  SlogP: 6.15904  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0265608  Sterimol/B1: 3.19068  Sterimol/B2: 3.44433  Sterimol/B3: 3.99445
  Sterimol/B4: 6.3251  Sterimol/L: 20.6021 
 
 Surface and Volume Properties
  Accessible surface: 663.474  Positive charged surface: 411.556  Negative charged surface: 246.24  Volume: 369.625
  Hydrophobic surface: 585.374  Hydrophilic surface: 78.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.