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ENAMINE-ZINC03418224

 MMsINC code: MMs01430274
Type: Neutral
Formula: C22H25NO3
SMILES:   O(C)c1ccc(cc1C(=O)CCC(=O)NC1CCCc2c1cccc2)C
InChI:   InChI=1/C22H25NO3/c1-15-10-12-21(26-2)18(14-15)20(24)11-13-22(25)23-19-9-5-7-16-6-3-4-8-17(16)19/h3-4,6,8,10,12,14,19H,5,7,9,11,13H2,1-2H3,(H,23,25)/t19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.9179 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 351.446 g/mol  logS: -4.81926  SlogP: 4.25579  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0690044  Sterimol/B1: 2.03682  Sterimol/B2: 2.56292  Sterimol/B3: 5.82031
  Sterimol/B4: 8.21745  Sterimol/L: 17.5487 
 
 Surface and Volume Properties
  Accessible surface: 648.612  Positive charged surface: 446.16  Negative charged surface: 202.452  Volume: 353.375
  Hydrophobic surface: 583.669  Hydrophilic surface: 64.943
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.