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AURORAFEINCHEMIE-ZINC06044333

 MMsINC code: MMs00476694
Type: Neutral
Formula: C23H29N3O3
SMILES:   O1CCN(CC1)c1ccc(NC(=O)C(NC(=O)c2ccc(cc2)C)C(C)C)cc1
InChI:   InChI=1/C23H29N3O3/c1-16(2)21(25-22(27)18-6-4-17(3)5-7-18)23(28)24-19-8-10-20(11-9-19)26-12-14-29-15-13-26/h4-11,16,21H,12-15H2,1-3H3,(H,24,28)(H,25,27)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=179.253 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.503 g/mol  logS: -4.951  SlogP: 3.22472  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0357778  Sterimol/B1: 2.33767  Sterimol/B2: 3.09457  Sterimol/B3: 4.04236
  Sterimol/B4: 8.75152  Sterimol/L: 20.8903 
 
 Surface and Volume Properties
  Accessible surface: 698.862  Positive charged surface: 472.612  Negative charged surface: 226.25  Volume: 394.375
  Hydrophobic surface: 583.58  Hydrophilic surface: 115.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.