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ASINEX-ZINC00794616

MMsINC code: MMs00166376

Type: Neutral
Formula: C23H27N3O4
SMILES:   OC(=O)CCC(=O)Nc1cc(C(=O)Nc2ccc(cc2)C)c(N2CCCCC2)cc1
InChI:   InChI=1/C23H27N3O4/c1-16-5-7-17(8-6-16)25-23(30)19-15-18(24-21(27)11-12-22(28)29)9-10-20(19)26-13-3-2-4-14-26/h5-10,15H,2-4,11-14H2,1H3,(H,24,27)(H,25,30)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=138.218 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 409.486 g/mol  logS: -4.47212  SlogP: 4.04092  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0460946  Sterimol/B1: 2.56782  Sterimol/B2: 3.23677  Sterimol/B3: 4.10608
  Sterimol/B4: 10.9631  Sterimol/L: 20.4237 
 
 Surface and Volume Properties
  Accessible surface: 709.212  Positive charged surface: 482.258  Negative charged surface: 226.954  Volume: 395.5
  Hydrophobic surface: 536.722  Hydrophilic surface: 172.49
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs00166377
ASINEX-ZINC00794616