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CHEMDIV-ZINC04900850

 MMsINC code: MMs00962047
Type: Neutral
Formula: C24H25N3O2S
SMILES:   s1c2nc3c(cc(OC)cc3)cc2cc1C(=O)NCCCN(CC)c1ccccc1
InChI:   InChI=1/C24H25N3O2S/c1-3-27(19-8-5-4-6-9-19)13-7-12-25-23(28)22-16-18-14-17-15-20(29-2)10-11-21(17)26-24(18)30-22/h4-6,8-11,14-16H,3,7,12-13H2,1-2H3,(H,25,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=99.4838 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 419.549 g/mol  logS: -6.83851  SlogP: 5.1045  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0380353  Sterimol/B1: 2.33678  Sterimol/B2: 2.46292  Sterimol/B3: 5.9091
  Sterimol/B4: 7.28785  Sterimol/L: 23.2223 
 
 Surface and Volume Properties
  Accessible surface: 738.163  Positive charged surface: 447.615  Negative charged surface: 278.376  Volume: 407.875
  Hydrophobic surface: 614.79  Hydrophilic surface: 123.373
 
 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: 1
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Ions/Tautomers related molecules: no related molecules available.