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ASINEX-ZINC04908860

 MMsINC code: MMs00402745
Type: Ionized
Formula: C22H28N3O4+
SMILES:   O(C)c1cc(ccc1)C(=O)NC1CC[NH+](CC1)CC(=O)Nc1cc(OC)ccc1
InChI:   InChI=1/C22H27N3O4/c1-28-19-7-3-5-16(13-19)22(27)24-17-9-11-25(12-10-17)15-21(26)23-18-6-4-8-20(14-18)29-2/h3-8,13-14,17H,9-12,15H2,1-2H3,(H,23,26)(H,24,27)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7992 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.483 g/mol  logS: -4.05408  SlogP: 1.1196  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295841  Sterimol/B1: 2.42079  Sterimol/B2: 3.44039  Sterimol/B3: 4.27711
  Sterimol/B4: 8.00746  Sterimol/L: 23.7988 
 
 Surface and Volume Properties
  Accessible surface: 719.977  Positive charged surface: 534.065  Negative charged surface: 185.911  Volume: 394.75
  Hydrophobic surface: 605.925  Hydrophilic surface: 114.052
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  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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Parent related molecule:


MMs00402744
ASINEX-ZINC04908860