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PUBCHEM-ZINC00736883

 MMsINC code: MMs02734573
Type: Neutral
Formula: C23H29N3O3S
SMILES:   s1cccc1CC(=O)Nc1cc(C(=O)NCC2OCCC2)c(N2CCCCC2)cc1
InChI:   InChI=1/C23H29N3O3S/c27-22(15-19-7-5-13-30-19)25-17-8-9-21(26-10-2-1-3-11-26)20(14-17)23(28)24-16-18-6-4-12-29-18/h5,7-9,13-14,18H,1-4,6,10-12,15-16H2,(H,24,28)(H,25,27)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=145 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 427.569 g/mol  logS: -4.74572  SlogP: 3.82837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0811811  Sterimol/B1: 3.40869  Sterimol/B2: 4.4351  Sterimol/B3: 4.51083
  Sterimol/B4: 9.60889  Sterimol/L: 17.2821 
 
 Surface and Volume Properties
  Accessible surface: 738.517  Positive charged surface: 522.13  Negative charged surface: 216.387  Volume: 410.625
  Hydrophobic surface: 658.996  Hydrophilic surface: 79.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.