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ASINEX-ZINC00783035

 MMsINC code: MMs00161951
Type: Neutral
Formula: C22H28N2O4
SMILES:   O(C)c1cccc(OC)c1C(=O)N1CCN(CC1)Cc1ccc(OCC)cc1
InChI:   InChI=1/C22H28N2O4/c1-4-28-18-10-8-17(9-11-18)16-23-12-14-24(15-13-23)22(25)21-19(26-2)6-5-7-20(21)27-3/h5-11H,4,12-16H2,1-3H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=128.568 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 384.476 g/mol  logS: -3.718  SlogP: 3.3269  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.185164  Sterimol/B1: 2.38792  Sterimol/B2: 5.5725  Sterimol/B3: 5.96201
  Sterimol/B4: 8.52369  Sterimol/L: 16.7765 
 
 Surface and Volume Properties
  Accessible surface: 686.754  Positive charged surface: 522.481  Negative charged surface: 164.273  Volume: 384
  Hydrophobic surface: 614.235  Hydrophilic surface: 72.519
 
 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


MMs00161952
ASINEX-ZINC00783035