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PUBCHEM-ZINC04914069

 MMsINC code: MMs03183138
Type: Neutral
Formula: C23H23N3O2S
SMILES:   s1cc(nc1CN(Cc1ccc(cc1)C)CCc1c2c([nH]c1)cccc2)C(O)=O
InChI:   InChI=1/C23H23N3O2S/c1-16-6-8-17(9-7-16)13-26(14-22-25-21(15-29-22)23(27)28)11-10-18-12-24-20-5-3-2-4-19(18)20/h2-9,12,15,24H,10-11,13-14H2,1H3,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.9731 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 405.522 g/mol  logS: -4.44119  SlogP: 5.40869  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.086704  Sterimol/B1: 2.55549  Sterimol/B2: 3.24759  Sterimol/B3: 4.73076
  Sterimol/B4: 10.2365  Sterimol/L: 17.4769 
 
 Surface and Volume Properties
  Accessible surface: 704.906  Positive charged surface: 398.719  Negative charged surface: 301.445  Volume: 388.75
  Hydrophobic surface: 540.298  Hydrophilic surface: 164.608
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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: 1
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Ions/Tautomers related molecules: no related molecules available.