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NIH-ZINC05110405

MMsINC code: MMs02536633

Type: Neutral
Formula: C20H25NO4
SMILES:   OC=1CC(C)(C)C(C(OC)=O)C(=O)C=1/C(=N/Cc1ccccc1)/CC
InChI:   InChI=1/C20H25NO4/c1-5-14(21-12-13-9-7-6-8-10-13)16-15(22)11-20(2,3)17(18(16)23)19(24)25-4/h6-10,17,22H,5,11-12H2,1-4H3/b21-14-/t17-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=93.2222 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 343.423 g/mol  logS: -3.94215  SlogP: 3.9043  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.198954  Sterimol/B1: 2.52646  Sterimol/B2: 2.83504  Sterimol/B3: 5.39785
  Sterimol/B4: 9.772  Sterimol/L: 14.2179 
 
 Surface and Volume Properties
  Accessible surface: 557.944  Positive charged surface: 374.079  Negative charged surface: 183.865  Volume: 343.5
  Hydrophobic surface: 434.566  Hydrophilic surface: 123.378
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs02536634
NIH-ZINC05110405


MMs02536635
NIH-ZINC05110405


MMs02536636
NIH-ZINC05110405