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PUBCHEM-ZINC04760517

 MMsINC code: MMs03167069
Type: Neutral
Formula: C20H23N3O4
SMILES:   Oc1ccc(cc1)CC(NC(=O)C(NC(=O)C)Cc1ccccc1)C(=O)N
InChI:   InChI=1/C20H23N3O4/c1-13(24)22-18(12-14-5-3-2-4-6-14)20(27)23-17(19(21)26)11-15-7-9-16(25)10-8-15/h2-10,17-18,25H,11-12H2,1H3,(H2,21,26)(H,22,24)(H,23,27)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=103.425 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 369.421 g/mol  logS: -3.51839  SlogP: 0.65214  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.215187  Sterimol/B1: 2.25928  Sterimol/B2: 4.3708  Sterimol/B3: 7.1348
  Sterimol/B4: 7.47089  Sterimol/L: 15.0507 
 
 Surface and Volume Properties
  Accessible surface: 637.286  Positive charged surface: 382.499  Negative charged surface: 254.787  Volume: 353.25
  Hydrophobic surface: 439.814  Hydrophilic surface: 197.472
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  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: no related molecules available.