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ENAMINE-ZINC05065900

 MMsINC code: MMs01581542
Type: Neutral
Formula: C20H21N3O5
SMILES:   O1c2c(N(CCCC(=O)NNC(=O)c3ccc(OCC)cc3)C1=O)cccc2
InChI:   InChI=1/C20H21N3O5/c1-2-27-15-11-9-14(10-12-15)19(25)22-21-18(24)8-5-13-23-16-6-3-4-7-17(16)28-20(23)26/h3-4,6-7,9-12H,2,5,8,13H2,1H3,(H,21,24)(H,22,25)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=90.3426 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.404 g/mol  logS: -4.74261  SlogP: 2.6455  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0334016  Sterimol/B1: 2.52122  Sterimol/B2: 4.49645  Sterimol/B3: 4.76772
  Sterimol/B4: 7.12208  Sterimol/L: 21.4476 
 
 Surface and Volume Properties
  Accessible surface: 682.308  Positive charged surface: 414.705  Negative charged surface: 267.603  Volume: 356.875
  Hydrophobic surface: 483.881  Hydrophilic surface: 198.427
 
 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: no related molecules available.