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PUBCHEM-ZINC00321406

 MMsINC code: MMs02653447
Type: Neutral
Formula: C18H22N2O3
SMILES:   O(C)c1cccc(OC)c1C(=O)N(Cc1n(ccc1)C)CC=C
InChI:   InChI=1/C18H22N2O3/c1-5-11-20(13-14-8-7-12-19(14)2)18(21)17-15(22-3)9-6-10-16(17)23-4/h5-10,12H,1,11,13H2,2-4H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=75.1327 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.385 g/mol  logS: -2.28006  SlogP: 3.4963  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.204666  Sterimol/B1: 2.07539  Sterimol/B2: 5.21096  Sterimol/B3: 5.46964
  Sterimol/B4: 5.96123  Sterimol/L: 13.0972 
 
 Surface and Volume Properties
  Accessible surface: 538.462  Positive charged surface: 395.928  Negative charged surface: 142.535  Volume: 321.75
  Hydrophobic surface: 455.131  Hydrophilic surface: 83.331
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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: no related molecules available.