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PUBCHEM-ZINC06869261

 MMsINC code: MMs03883435
Type: Neutral
Formula: C24H23N3OS
SMILES:   s1c(ccc1C(=O)N1CCc2c(C1)cccc2)-c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C24H23N3OS/c1-2-14-27-20-10-6-5-9-19(20)25-23(27)21-11-12-22(29-21)24(28)26-15-13-17-7-3-4-8-18(17)16-26/h3-12H,2,13-16H2,1H3

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Potential Energy
Epot(MMFF94)=98.2355 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 401.534 g/mol  logS: -6.68061  SlogP: 5.90607  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.159046  Sterimol/B1: 2.32595  Sterimol/B2: 2.53284  Sterimol/B3: 7.92871
  Sterimol/B4: 7.99457  Sterimol/L: 17.5666 
 
 Surface and Volume Properties
  Accessible surface: 664.693  Positive charged surface: 402.73  Negative charged surface: 261.963  Volume: 389.625
  Hydrophobic surface: 586.796  Hydrophilic surface: 77.897
 
 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: 1  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.