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ASINEX-ZINC00798260

MMsINC code: MMs00168854

Type: Neutral
Formula: C22H23NO4
SMILES:   O(CC(OCC)=O)c1cc2c(n(Cc3ccccc3)c(C)c2C(=O)C)cc1
InChI:   InChI=1/C22H23NO4/c1-4-26-21(25)14-27-18-10-11-20-19(12-18)22(16(3)24)15(2)23(20)13-17-8-6-5-7-9-17/h5-12H,4,13-14H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=98.008 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.429 g/mol  logS: -4.74811  SlogP: 4.40892  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0489443  Sterimol/B1: 3.78728  Sterimol/B2: 3.80676  Sterimol/B3: 4.60792
  Sterimol/B4: 8.0775  Sterimol/L: 18.877 
 
 Surface and Volume Properties
  Accessible surface: 656.395  Positive charged surface: 398.434  Negative charged surface: 251.983  Volume: 361.375
  Hydrophobic surface: 530.788  Hydrophilic surface: 125.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: 0  Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.