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AURORAFEINCHEMIE-ZINC03430217

 MMsINC code: MMs00456278
Type: Neutral
Formula: C24H32N2O3
SMILES:   O(CC)c1ccccc1C(=O)NC(C(C)C)C(=O)Nc1c(cccc1C)C(C)C
InChI:   InChI=1/C24H32N2O3/c1-7-29-20-14-9-8-12-19(20)23(27)25-21(16(4)5)24(28)26-22-17(6)11-10-13-18(22)15(2)3/h8-16,21H,7H2,1-6H3,(H,25,27)(H,26,28)/t21-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=141.459 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 396.531 g/mol  logS: -5.98716  SlogP: 4.91022  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.152804  Sterimol/B1: 2.46305  Sterimol/B2: 4.86917  Sterimol/B3: 5.16512
  Sterimol/B4: 8.07947  Sterimol/L: 17.3348 
 
 Surface and Volume Properties
  Accessible surface: 701.388  Positive charged surface: 458.35  Negative charged surface: 243.038  Volume: 410.5
  Hydrophobic surface: 569.928  Hydrophilic surface: 131.46
 
 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.