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ENAMINE-ZINC03532958

 MMsINC code: MMs01494701
Type: Neutral
Formula: C20H23N3O5
SMILES:   o1nc(-c2ccccc2)c(C(OCC(=O)NC(=O)NC2CCCCC2)=O)c1C
InChI:   InChI=1/C20H23N3O5/c1-13-17(18(23-28-13)14-8-4-2-5-9-14)19(25)27-12-16(24)22-20(26)21-15-10-6-3-7-11-15/h2,4-5,8-9,15H,3,6-7,10-12H2,1H3,(H2,21,22,24,26)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.0684 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.42 g/mol  logS: -4.99377  SlogP: 2.96532  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0325635  Sterimol/B1: 2.22577  Sterimol/B2: 3.50693  Sterimol/B3: 3.91313
  Sterimol/B4: 10.3303  Sterimol/L: 19.2759 
 
 Surface and Volume Properties
  Accessible surface: 676.66  Positive charged surface: 416.436  Negative charged surface: 260.224  Volume: 359
  Hydrophobic surface: 520.435  Hydrophilic surface: 156.225
 
 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.