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PUBCHEM-ZINC02685560

 MMsINC code: MMs02909920
Type: Neutral
Formula: C21H20N2O3
SMILES:   OC(=O)C(NC(=O)c1cc(nc2c1cccc2)-c1ccccc1)CCC
InChI:   InChI=1/C21H20N2O3/c1-2-8-18(21(25)26)23-20(24)16-13-19(14-9-4-3-5-10-14)22-17-12-7-6-11-15(16)17/h3-7,9-13,18H,2,8H2,1H3,(H,23,24)(H,25,26)/t18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.3787 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 348.402 g/mol  logS: -5.55477  SlogP: 3.8849  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0889634  Sterimol/B1: 2.50596  Sterimol/B2: 4.36662  Sterimol/B3: 5.92152
  Sterimol/B4: 9.46073  Sterimol/L: 14.3988 
 
 Surface and Volume Properties
  Accessible surface: 621.623  Positive charged surface: 350.41  Negative charged surface: 259.641  Volume: 338
  Hydrophobic surface: 468.651  Hydrophilic surface: 152.972
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  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


MMs02909921
PUBCHEM-ZINC02685560