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ASINEX-ZINC00929277

 MMsINC code: MMs00223943
Type: Neutral
Formula: C22H26N2O4
SMILES:   O(CC)c1cc(NC(=O)c2cc(ccc2)C)c(OCC)cc1NC(=O)C1CC1
InChI:   InChI=1/C22H26N2O4/c1-4-27-19-13-18(24-22(26)16-8-6-7-14(3)11-16)20(28-5-2)12-17(19)23-21(25)15-9-10-15/h6-8,11-13,15H,4-5,9-10H2,1-3H3,(H,23,25)(H,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=117.003 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 382.46 g/mol  logS: -5.09492  SlogP: 4.39322  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334894  Sterimol/B1: 2.19831  Sterimol/B2: 2.88588  Sterimol/B3: 3.55693
  Sterimol/B4: 12.2447  Sterimol/L: 19.1675 
 
 Surface and Volume Properties
  Accessible surface: 716.916  Positive charged surface: 484.766  Negative charged surface: 232.15  Volume: 378.625
  Hydrophobic surface: 560.298  Hydrophilic surface: 156.618
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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: no related molecules available.