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ASINEX-ZINC01361197

 MMsINC code: MMs00246428
Type: Neutral
Formula: C22H28N2O3
SMILES:   O(C(=O)c1cc(nc2c1cccc2)CC(C)C)CC(=O)NC1CCCCC1
InChI:   InChI=1/C22H28N2O3/c1-15(2)12-17-13-19(18-10-6-7-11-20(18)23-17)22(26)27-14-21(25)24-16-8-4-3-5-9-16/h6-7,10-11,13,15-16H,3-5,8-9,12,14H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.195 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.477 g/mol  logS: -5.54446  SlogP: 4.03897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0376858  Sterimol/B1: 2.02938  Sterimol/B2: 3.49479  Sterimol/B3: 3.9305
  Sterimol/B4: 10.9005  Sterimol/L: 18.2139 
 
 Surface and Volume Properties
  Accessible surface: 687.138  Positive charged surface: 480.027  Negative charged surface: 201.704  Volume: 375
  Hydrophobic surface: 562.432  Hydrophilic surface: 124.706
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.