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ASINEX-ZINC00707635

MMsINC code: MMs00149802

Type: Neutral
Formula: C21H21NO4
SMILES:   O(C)c1ccc(cc1)C1N(CCc2ccccc2)C(=O)C(=O)C1C(=O)C
InChI:   InChI=1/C21H21NO4/c1-14(23)18-19(16-8-10-17(26-2)11-9-16)22(21(25)20(18)24)13-12-15-6-4-3-5-7-15/h3-11,18-19H,12-13H2,1-2H3/t18-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=73.8309 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.402 g/mol  logS: -3.88015  SlogP: 2.69097  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.166563  Sterimol/B1: 2.55549  Sterimol/B2: 3.14258  Sterimol/B3: 5.42854
  Sterimol/B4: 11.1575  Sterimol/L: 14.204 
 
 Surface and Volume Properties
  Accessible surface: 621.283  Positive charged surface: 363.885  Negative charged surface: 257.398  Volume: 339.625
  Hydrophobic surface: 504.686  Hydrophilic surface: 116.597
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs00149803
ASINEX-ZINC00707635


MMs00149804
ASINEX-ZINC00707635


MMs00149805
ASINEX-ZINC00707635