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ASINEX-ZINC00126925

 MMsINC code: MMs00079350
Type: Neutral
Formula: C18H22N2O5
SMILES:   O1CCCC1COC(=O)C=1C(NC(=O)NC=1C)c1ccc(OC)cc1
InChI:   InChI=1/C18H22N2O5/c1-11-15(17(21)25-10-14-4-3-9-24-14)16(20-18(22)19-11)12-5-7-13(23-2)8-6-12/h5-8,14,16H,3-4,9-10H2,1-2H3,(H2,19,20,22)/t14-,16+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=60.374 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.383 g/mol  logS: -3.26296  SlogP: 2.1408  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.162266  Sterimol/B1: 2.19531  Sterimol/B2: 2.47632  Sterimol/B3: 5.38273
  Sterimol/B4: 10.7467  Sterimol/L: 14.6415 
 
 Surface and Volume Properties
  Accessible surface: 581.084  Positive charged surface: 421.703  Negative charged surface: 159.381  Volume: 321.875
  Hydrophobic surface: 445.624  Hydrophilic surface: 135.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.