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IBS-ZINC05163875

 MMsINC code: MMs01926415
Type: Neutral
Formula: C23H26N2O5
SMILES:   O(CCCC)c1ccc(cc1)C(=O)C1C(N(CCOC)C(=O)C1=O)c1cccnc1
InChI:   InChI=1/C23H26N2O5/c1-3-4-13-30-18-9-7-16(8-10-18)21(26)19-20(17-6-5-11-24-15-17)25(12-14-29-2)23(28)22(19)27/h5-11,15,19-20H,3-4,12-14H2,1-2H3/t19-,20+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=88.5411 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 410.47 g/mol  logS: -3.74002  SlogP: 2.9539  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0672617  Sterimol/B1: 4.61312  Sterimol/B2: 4.91307  Sterimol/B3: 5.40423
  Sterimol/B4: 6.44192  Sterimol/L: 19.8589 
 
 Surface and Volume Properties
  Accessible surface: 715.012  Positive charged surface: 495.4  Negative charged surface: 219.612  Volume: 396.875
  Hydrophobic surface: 576.838  Hydrophilic surface: 138.174
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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


MMs01926416
IBS-ZINC05163875


MMs01926418
IBS-ZINC05163875


MMs01926417
IBS-ZINC05163875


MMs01926419
IBS-ZINC05163875