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PUBCHEM-ZINC01110180

 MMsINC code: MMs02771908
Type: Neutral
Formula: C21H23N3O4
SMILES:   OC(=O)C1CCCCC1C(=O)Nc1ccc(cc1)C(=O)NCc1cccnc1
InChI:   InChI=1/C21H23N3O4/c25-19(23-13-14-4-3-11-22-12-14)15-7-9-16(10-8-15)24-20(26)17-5-1-2-6-18(17)21(27)28/h3-4,7-12,17-18H,1-2,5-6,13H2,(H,23,25)(H,24,26)(H,27,28)/t17-,18-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=68.6262 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 381.432 g/mol  logS: -3.33448  SlogP: 3.1075  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0554857  Sterimol/B1: 2.38179  Sterimol/B2: 3.97701  Sterimol/B3: 4.09259
  Sterimol/B4: 7.6713  Sterimol/L: 18.9142 
 
 Surface and Volume Properties
  Accessible surface: 668.15  Positive charged surface: 447.455  Negative charged surface: 220.695  Volume: 360.875
  Hydrophobic surface: 503.807  Hydrophilic surface: 164.343
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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


MMs02771909
PUBCHEM-ZINC01110180