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CHEMDIV-ZINC02944437

 MMsINC code: MMs00896227
Type: Neutral
Formula: C22H28N2O5
SMILES:   O(C)c1c(OC)c2C=3C(=CC(=O)C(NCCO)=CC=3)C(NC)CCc2cc1OC
InChI:   InChI=1/C22H28N2O5/c1-23-16-7-5-13-11-19(27-2)21(28-3)22(29-4)20(13)14-6-8-17(24-9-10-25)18(26)12-15(14)16/h6,8,11-12,16,23,25H,5,7,9-10H2,1-4H3,(H,24,26)/t16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=185.858 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 400.475 g/mol  logS: -3.30894  SlogP: 1.60487  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.14429  Sterimol/B1: 2.22813  Sterimol/B2: 2.3855  Sterimol/B3: 6.48851
  Sterimol/B4: 9.62837  Sterimol/L: 18.0912 
 
 Surface and Volume Properties
  Accessible surface: 664.278  Positive charged surface: 557.031  Negative charged surface: 107.247  Volume: 385.625
  Hydrophobic surface: 525.671  Hydrophilic surface: 138.607
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  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


MMs00896228
CHEMDIV-ZINC02944437