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CHEMBLOCK-ZINC04623338

 MMsINC code: MMs00563658
Type: Neutral
Formula: C20H27N3O5
SMILES:   Oc1ccc(N2CCN(CC2)C2CC(=O)N(CCCCCC(O)=O)C2=O)cc1
InChI:   InChI=1/C20H27N3O5/c24-16-7-5-15(6-8-16)21-10-12-22(13-11-21)17-14-18(25)23(20(17)28)9-3-1-2-4-19(26)27/h5-8,17,24H,1-4,9-14H2,(H,26,27)/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=120.745 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 389.452 g/mol  logS: -1.96479  SlogP: 1.2867  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0616452  Sterimol/B1: 3.49722  Sterimol/B2: 4.0321  Sterimol/B3: 4.15782
  Sterimol/B4: 8.4979  Sterimol/L: 17.7425 
 
 Surface and Volume Properties
  Accessible surface: 673.739  Positive charged surface: 461.785  Negative charged surface: 211.953  Volume: 364.5
  Hydrophobic surface: 439.112  Hydrophilic surface: 234.627
 
 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


MMs00563659
CHEMBLOCK-ZINC04623338