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IBS-ZINC01160609

 MMsINC code: MMs01761882
Type: Neutral
Formula: C23H20N2O4
SMILES:   OC(=O)c1ccc(NC(=O)c2ccccc2NC(=O)CCc2ccccc2)cc1
InChI:   InChI=1/C23H20N2O4/c26-21(15-10-16-6-2-1-3-7-16)25-20-9-5-4-8-19(20)22(27)24-18-13-11-17(12-14-18)23(28)29/h1-9,11-14H,10,15H2,(H,24,27)(H,25,26)(H,28,29)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=102.882 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 388.423 g/mol  logS: -5.23765  SlogP: 4.20837  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.029908  Sterimol/B1: 3.23978  Sterimol/B2: 3.52199  Sterimol/B3: 3.77944
  Sterimol/B4: 10.4881  Sterimol/L: 17.7656 
 
 Surface and Volume Properties
  Accessible surface: 688.823  Positive charged surface: 391.534  Negative charged surface: 297.289  Volume: 369.125
  Hydrophobic surface: 532.576  Hydrophilic surface: 156.247
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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


MMs01761883
IBS-ZINC01160609