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CHEMBRIDGE-ZINC04814342

 MMsINC code: MMs00790423
Type: Neutral
Formula: C22H27N3O3
SMILES:   O=C(NCCCC)c1ccccc1NC(=O)c1cc(NC(=O)C(C)C)ccc1
InChI:   InChI=1/C22H27N3O3/c1-4-5-13-23-22(28)18-11-6-7-12-19(18)25-21(27)16-9-8-10-17(14-16)24-20(26)15(2)3/h6-12,14-15H,4-5,13H2,1-3H3,(H,23,28)(H,24,26)(H,25,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.7026 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.476 g/mol  logS: -5.15819  SlogP: 4.0633  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0501457  Sterimol/B1: 2.80426  Sterimol/B2: 3.55284  Sterimol/B3: 5.13541
  Sterimol/B4: 8.8656  Sterimol/L: 21.0393 
 
 Surface and Volume Properties
  Accessible surface: 710.91  Positive charged surface: 466.698  Negative charged surface: 244.212  Volume: 384.125
  Hydrophobic surface: 554.009  Hydrophilic surface: 156.901
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.