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AURORAFEINCHEMIE-ZINC03354196

 MMsINC code: MMs00456077
Type: Neutral
Formula: C23H28N2O3
SMILES:   O(C)c1ccc(cc1)C(=O)NC(C(C)C)C(=O)NC1CCCc2c1cccc2
InChI:   InChI=1/C23H28N2O3/c1-15(2)21(25-22(26)17-11-13-18(28-3)14-12-17)23(27)24-20-10-6-8-16-7-4-5-9-19(16)20/h4-5,7,9,11-15,20-21H,6,8,10H2,1-3H3,(H,24,27)(H,25,26)/t20-,21+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.619 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 380.488 g/mol  logS: -5.15347  SlogP: 3.73887  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0856011  Sterimol/B1: 2.55173  Sterimol/B2: 2.98  Sterimol/B3: 4.96013
  Sterimol/B4: 9.16698  Sterimol/L: 18.3846 
 
 Surface and Volume Properties
  Accessible surface: 670.438  Positive charged surface: 440.82  Negative charged surface: 229.619  Volume: 382.75
  Hydrophobic surface: 578.883  Hydrophilic surface: 91.555
 
 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.