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AURORAFEINCHEMIE-ZINC03517860

 MMsINC code: MMs00456433
Type: Neutral
Formula: C24H30N2O3
SMILES:   O(CC)c1ccc(cc1)C(=O)NC(C(C)C)C(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C24H30N2O3/c1-4-29-19-14-12-18(13-15-19)23(27)26-22(16(2)3)24(28)25-21-11-7-9-17-8-5-6-10-20(17)21/h5-6,8,10,12-16,21-22H,4,7,9,11H2,1-3H3,(H,25,28)(H,26,27)/t21-,22+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=100.933 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 394.515 g/mol  logS: -5.48068  SlogP: 4.12897  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0604564  Sterimol/B1: 2.78303  Sterimol/B2: 4.07882  Sterimol/B3: 5.02889
  Sterimol/B4: 8.7788  Sterimol/L: 19.3931 
 
 Surface and Volume Properties
  Accessible surface: 701.26  Positive charged surface: 458.021  Negative charged surface: 243.24  Volume: 399.75
  Hydrophobic surface: 588.312  Hydrophilic surface: 112.948
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.