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ASINEX-ZINC04715647

 MMsINC code: MMs00364518
Type: Neutral
Formula: C22H28N2O4
SMILES:   O(C)c1c(OC)cc(cc1OC)C(=O)N1CCN(CC1)Cc1ccc(cc1)C
InChI:   InChI=1/C22H28N2O4/c1-16-5-7-17(8-6-16)15-23-9-11-24(12-10-23)22(25)18-13-19(26-2)21(28-4)20(14-18)27-3/h5-8,13-14H,9-12,15H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=147.153 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -3.86471  SlogP: 3.24522  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0962109  Sterimol/B1: 2.74957  Sterimol/B2: 3.38962  Sterimol/B3: 4.89348
  Sterimol/B4: 8.05316  Sterimol/L: 17.247 
 
 Surface and Volume Properties
  Accessible surface: 683.32  Positive charged surface: 538.856  Negative charged surface: 144.464  Volume: 381.125
  Hydrophobic surface: 621.749  Hydrophilic surface: 61.571
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs00364519
ASINEX-ZINC04715647