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ENAMINE-ZINC03361963

 MMsINC code: MMs01396382
Type: Neutral
Formula: C20H21N3O5
SMILES:   O=C1N(N=C(c2c1cccc2)C(O)=O)CC(=O)c1cc(n(CCOC)c1C)C
InChI:   InChI=1/C20H21N3O5/c1-12-10-16(13(2)22(12)8-9-28-3)17(24)11-23-19(25)15-7-5-4-6-14(15)18(21-23)20(26)27/h4-7,10H,8-9,11H2,1-3H3,(H,26,27)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=113.89 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.404 g/mol  logS: -3.2872  SlogP: 2.14514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0786163  Sterimol/B1: 2.21272  Sterimol/B2: 3.09112  Sterimol/B3: 6.11376
  Sterimol/B4: 7.03056  Sterimol/L: 19.1607 
 
 Surface and Volume Properties
  Accessible surface: 654.181  Positive charged surface: 427.188  Negative charged surface: 226.993  Volume: 357.5
  Hydrophobic surface: 473.722  Hydrophilic surface: 180.459
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 6  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


MMs01396383
ENAMINE-ZINC03361963