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ASINEX-ZINC02064577

 MMsINC code: MMs00262484
Type: Neutral
Formula: C22H22N2O5
SMILES:   O=C1N(C(CCCC)C(=O)Nc2ccc(cc2)C(OC)=O)C(=O)c2c1cccc2
InChI:   InChI=1/C22H22N2O5/c1-3-4-9-18(24-20(26)16-7-5-6-8-17(16)21(24)27)19(25)23-15-12-10-14(11-13-15)22(28)29-2/h5-8,10-13,18H,3-4,9H2,1-2H3,(H,23,25)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=86.1957 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.427 g/mol  logS: -5.87231  SlogP: 3.2667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0505652  Sterimol/B1: 2.31639  Sterimol/B2: 3.87417  Sterimol/B3: 4.45919
  Sterimol/B4: 10.2627  Sterimol/L: 17.7416 
 
 Surface and Volume Properties
  Accessible surface: 682.518  Positive charged surface: 429.536  Negative charged surface: 252.982  Volume: 371.375
  Hydrophobic surface: 534.784  Hydrophilic surface: 147.734
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.