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IBS-ZINC06659856

 MMsINC code: MMs01960199
Type: Neutral
Formula: C22H27N3O3
SMILES:   O(C)c1ccc(NC(=O)C(NC(=O)C2NCc3c(C2)cccc3)C(C)C)cc1
InChI:   InChI=1/C22H27N3O3/c1-14(2)20(22(27)24-17-8-10-18(28-3)11-9-17)25-21(26)19-12-15-6-4-5-7-16(15)13-23-19/h4-11,14,19-20,23H,12-13H2,1-3H3,(H,24,27)(H,25,26)/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=123.747 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -4.25938  SlogP: 2.75537  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0984723  Sterimol/B1: 2.27531  Sterimol/B2: 3.80207  Sterimol/B3: 6.28581
  Sterimol/B4: 6.46967  Sterimol/L: 20.0401 
 
 Surface and Volume Properties
  Accessible surface: 673.281  Positive charged surface: 448.928  Negative charged surface: 224.354  Volume: 377.25
  Hydrophobic surface: 533.713  Hydrophilic surface: 139.568
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.