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AURORAFEINCHEMIE-ZINC05322525

 MMsINC code: MMs00473754
Type: Neutral
Formula: C23H29N3O3
SMILES:   O(C)c1ccc(NC(=O)C(NC(=O)C2NCc3c(C2)cccc3)CC(C)C)cc1
InChI:   InChI=1/C23H29N3O3/c1-15(2)12-21(23(28)25-18-8-10-19(29-3)11-9-18)26-22(27)20-13-16-6-4-5-7-17(16)14-24-20/h4-11,15,20-21,24H,12-14H2,1-3H3,(H,25,28)(H,26,27)/t20-,21+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=131.472 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 395.503 g/mol  logS: -5.08805  SlogP: 3.14547  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0719673  Sterimol/B1: 2.66714  Sterimol/B2: 2.72741  Sterimol/B3: 5.83562
  Sterimol/B4: 8.78088  Sterimol/L: 19.9869 
 
 Surface and Volume Properties
  Accessible surface: 699.352  Positive charged surface: 478.089  Negative charged surface: 221.262  Volume: 393.5
  Hydrophobic surface: 565.408  Hydrophilic surface: 133.944
 
 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.