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IFLAB-ZINC02457362

MMsINC code: MMs01990475

Type: Neutral
Formula: C20H22N2O3
SMILES:   OC(=O)c1ccccc1C(=O)N1CCN(CC1)c1ccc(cc1C)C
InChI:   InChI=1/C20H22N2O3/c1-14-7-8-18(15(2)13-14)21-9-11-22(12-10-21)19(23)16-5-3-4-6-17(16)20(24)25/h3-8,13H,9-12H2,1-2H3,(H,24,25)

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=147.365 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 338.407 g/mol  logS: -3.8994  SlogP: 2.96404  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.107493  Sterimol/B1: 3.0869  Sterimol/B2: 3.90974  Sterimol/B3: 5.49872
  Sterimol/B4: 5.947  Sterimol/L: 16.435 
 
 Surface and Volume Properties
  Accessible surface: 585.859  Positive charged surface: 383.802  Negative charged surface: 202.057  Volume: 331.625
  Hydrophobic surface: 474.705  Hydrophilic surface: 111.154
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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


MMs01990476
IFLAB-ZINC02457362