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PUBCHEM-ZINC06520583

 MMsINC code: MMs03779033
Type: Neutral
Formula: C20H21N3O5
SMILES:   O=C1NC(=O)N(C(OCCN2C(=O)C=CC2=O)C)C(Cc2ccccc2)=C1C
InChI:   InChI=1/C20H21N3O5/c1-13-16(12-15-6-4-3-5-7-15)23(20(27)21-19(13)26)14(2)28-11-10-22-17(24)8-9-18(22)25/h3-9,14H,10-12H2,1-2H3,(H,21,26,27)/t14-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.2934 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 383.404 g/mol  logS: -3.91131  SlogP: 1.34247  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.150176  Sterimol/B1: 2.63207  Sterimol/B2: 3.58035  Sterimol/B3: 4.43148
  Sterimol/B4: 7.80995  Sterimol/L: 15.2772 
 
 Surface and Volume Properties
  Accessible surface: 587.173  Positive charged surface: 338.114  Negative charged surface: 249.059  Volume: 351.5
  Hydrophobic surface: 410.708  Hydrophilic surface: 176.465
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.