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PUBCHEM-ZINC06929870

 MMsINC code: MMs03905137
Type: Neutral
Formula: C22H28N2O3
SMILES:   O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC(C)c1ccccc1
InChI:   InChI=1/C22H28N2O3/c1-16(18-13-9-6-10-14-18)23-20(25)19(15-17-11-7-5-8-12-17)24-21(26)27-22(2,3)4/h5-14,16,19H,15H2,1-4H3,(H,23,25)(H,24,26)/t16-,19+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=87.8296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 368.477 g/mol  logS: -4.91861  SlogP: 4.09527  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0927253  Sterimol/B1: 2.08582  Sterimol/B2: 4.01919  Sterimol/B3: 6.18983
  Sterimol/B4: 6.6592  Sterimol/L: 17.258 
 
 Surface and Volume Properties
  Accessible surface: 645.74  Positive charged surface: 403.298  Negative charged surface: 242.442  Volume: 377.125
  Hydrophobic surface: 525.545  Hydrophilic surface: 120.195
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.