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PUBCHEM-ZINC03789797

 MMsINC code: MMs03076232
Type: Neutral
Formula: C20H21N3O4
SMILES:   O(CC1NC(=O)C(C1)CC(O)=O)c1ccc(cc1)-c1ccc(cc1)C(N)=N
InChI:   InChI=1/C20H21N3O4/c21-19(22)14-3-1-12(2-4-14)13-5-7-17(8-6-13)27-11-16-9-15(10-18(24)25)20(26)23-16/h1-8,15-16H,9-11H2,(H3,21,22)(H,23,26)(H,24,25)/t15-,16-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.0589 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 367.405 g/mol  logS: -4.47194  SlogP: 1.99587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0143136  Sterimol/B1: 2.66217  Sterimol/B2: 3.00759  Sterimol/B3: 3.92023
  Sterimol/B4: 5.42411  Sterimol/L: 22.7709 
 
 Surface and Volume Properties
  Accessible surface: 634.709  Positive charged surface: 371.837  Negative charged surface: 251.801  Volume: 345
  Hydrophobic surface: 365.92  Hydrophilic surface: 268.789
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.