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ASINEX-ZINC04745953

 MMsINC code: MMs00369050
Type: Neutral
Formula: C23H30N2O5
SMILES:   O(C)c1cc(OC)c(OC)cc1CN1CCN(CC1)C(=O)COc1ccc(cc1)C
InChI:   InChI=1/C23H30N2O5/c1-17-5-7-19(8-6-17)30-16-23(26)25-11-9-24(10-12-25)15-18-13-21(28-3)22(29-4)14-20(18)27-2/h5-8,13-14H,9-12,15-16H2,1-4H3

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=158.625 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 414.502 g/mol  logS: -3.94153  SlogP: 3.01042  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0453689  Sterimol/B1: 3.23894  Sterimol/B2: 3.84136  Sterimol/B3: 4.34772
  Sterimol/B4: 8.20398  Sterimol/L: 20.2573 
 
 Surface and Volume Properties
  Accessible surface: 732.174  Positive charged surface: 568.667  Negative charged surface: 163.507  Volume: 409.625
  Hydrophobic surface: 663.871  Hydrophilic surface: 68.303
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  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


MMs00369051
ASINEX-ZINC04745953