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PUBCHEM-ZINC06185236

 MMsINC code: MMs03586245
Type: Neutral
Formula: C20H21N3O4
SMILES:   O1CCN(CC1)c1ccc(cc1)/C(=N/NC(=O)c1cc2OCOc2cc1)/C
InChI:   InChI=1/C20H21N3O4/c1-14(15-2-5-17(6-3-15)23-8-10-25-11-9-23)21-22-20(24)16-4-7-18-19(12-16)27-13-26-18/h2-7,12H,8-11,13H2,1H3,(H,22,24)/b21-14-

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=194.064 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -4.0183  SlogP: 2.4059  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.053151  Sterimol/B1: 2.16858  Sterimol/B2: 3.50888  Sterimol/B3: 3.59246
  Sterimol/B4: 9.87481  Sterimol/L: 16.8974 
 
 Surface and Volume Properties
  Accessible surface: 620.896  Positive charged surface: 427.901  Negative charged surface: 192.995  Volume: 344
  Hydrophobic surface: 478.306  Hydrophilic surface: 142.59
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  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.