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IFLAB-ZINC02457204

 MMsINC code: MMs01990316
Type: Neutral
Formula: C23H22N2O4
SMILES:   O(CC(=O)N1CCN(CC1)c1cc(ccc1)C(O)=O)c1c2c(ccc1)cccc2
InChI:   InChI=1/C23H22N2O4/c26-22(16-29-21-10-4-6-17-5-1-2-9-20(17)21)25-13-11-24(12-14-25)19-8-3-7-18(15-19)23(27)28/h1-10,15H,11-14,16H2,(H,27,28)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=171.32 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 390.439 g/mol  logS: -5.21971  SlogP: 3.2656  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325185  Sterimol/B1: 2.67461  Sterimol/B2: 3.9486  Sterimol/B3: 4.68153
  Sterimol/B4: 5.89787  Sterimol/L: 20.5062 
 
 Surface and Volume Properties
  Accessible surface: 665.144  Positive charged surface: 399.518  Negative charged surface: 254.555  Volume: 370.75
  Hydrophobic surface: 521.472  Hydrophilic surface: 143.672
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs01990317
IFLAB-ZINC02457204