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PUBCHEM-ZINC06170500

MMsINC code: MMs03578813

Type: Neutral
Formula: C20H19N3O4
SMILES:   O(C)c1ccc(NC(=O)C(NC(=O)c2c3c(ncc2)cccc3)CO)cc1
InChI:   InChI=1/C20H19N3O4/c1-27-14-8-6-13(7-9-14)22-20(26)18(12-24)23-19(25)16-10-11-21-17-5-3-2-4-15(16)17/h2-11,18,24H,12H2,1H3,(H,22,26)(H,23,25)/t18-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=119.589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.389 g/mol  logS: -3.96382  SlogP: 1.9728  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0468525  Sterimol/B1: 3.39986  Sterimol/B2: 3.73889  Sterimol/B3: 4.59911
  Sterimol/B4: 5.50317  Sterimol/L: 20.5617 
 
 Surface and Volume Properties
  Accessible surface: 632.75  Positive charged surface: 415.634  Negative charged surface: 211.993  Volume: 338.875
  Hydrophobic surface: 501.584  Hydrophilic surface: 131.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.