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IBS-ZINC06664104

 MMsINC code: MMs01963452
Type: Neutral
Formula: C22H23N3O4
SMILES:   O1CCCC1CNC(=O)C(N1C(=O)c2c(NC1=O)cccc2)Cc1ccccc1
InChI:   InChI=1/C22H23N3O4/c26-20(23-14-16-9-6-12-29-16)19(13-15-7-2-1-3-8-15)25-21(27)17-10-4-5-11-18(17)24-22(25)28/h1-5,7-8,10-11,16,19H,6,9,12-14H2,(H,23,26)(H,24,28)/t16-,19-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.1899 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 393.443 g/mol  logS: -4.52887  SlogP: 2.58077  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0744059  Sterimol/B1: 2.42219  Sterimol/B2: 3.66681  Sterimol/B3: 4.16589
  Sterimol/B4: 9.00435  Sterimol/L: 17.6531 
 
 Surface and Volume Properties
  Accessible surface: 653.539  Positive charged surface: 417.947  Negative charged surface: 235.592  Volume: 370.875
  Hydrophobic surface: 546.895  Hydrophilic surface: 106.644
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.