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IBS-ZINC01886043

 MMsINC code: MMs01779794
Type: Neutral
Formula: C19H27N3O5
SMILES:   O(C)c1cc2c(NC(=O)C(C(=O)NCCCN(CC)CC)=C2O)cc1OC
InChI:   InChI=1/C19H27N3O5/c1-5-22(6-2)9-7-8-20-18(24)16-17(23)12-10-14(26-3)15(27-4)11-13(12)21-19(16)25/h10-11H,5-9H2,1-4H3,(H,20,24)(H2,21,23,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=76.5152 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 377.441 g/mol  logS: -2.92627  SlogP: 1.7731  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0559789  Sterimol/B1: 2.11884  Sterimol/B2: 4.00576  Sterimol/B3: 6.81985
  Sterimol/B4: 7.07381  Sterimol/L: 19.5759 
 
 Surface and Volume Properties
  Accessible surface: 678.004  Positive charged surface: 515.291  Negative charged surface: 162.713  Volume: 364.25
  Hydrophobic surface: 477.626  Hydrophilic surface: 200.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01779795
IBS-ZINC01886043