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ASINEX-ZINC04849595

 MMsINC code: MMs00379977
Type: Neutral
Formula: C23H25N3O3S
SMILES:   S(CC(=O)Nc1ccc(N(C)C)cc1)c1nc2c(cc1CC)cc1OCCOc1c2
InChI:   InChI=1/C23H25N3O3S/c1-4-15-11-16-12-20-21(29-10-9-28-20)13-19(16)25-23(15)30-14-22(27)24-17-5-7-18(8-6-17)26(2)3/h5-8,11-13H,4,9-10,14H2,1-3H3,(H,24,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=134.318 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 423.537 g/mol  logS: -6.15521  SlogP: 4.36517  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0183771  Sterimol/B1: 2.09486  Sterimol/B2: 2.52182  Sterimol/B3: 4.35818
  Sterimol/B4: 10.3645  Sterimol/L: 21.8683 
 
 Surface and Volume Properties
  Accessible surface: 721.525  Positive charged surface: 525.599  Negative charged surface: 190.805  Volume: 403
  Hydrophobic surface: 599.964  Hydrophilic surface: 121.561
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.