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CHEMSTAR-ZINC04544308

MMsINC code: MMs01116058

Type: Neutral
Formula: C18H19ClN2O3
SMILES:   Clc1ccccc1OCC(=O)N\N=C/c1ccccc1OC(C)C
InChI:   InChI=1/C18H19ClN2O3/c1-13(2)24-16-9-5-3-7-14(16)11-20-21-18(22)12-23-17-10-6-4-8-15(17)19/h3-11,13H,12H2,1-2H3,(H,21,22)/b20-11-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=148.693 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.814 g/mol  logS: -5.05406  SlogP: 3.6563  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470055  Sterimol/B1: 3.53083  Sterimol/B2: 3.57394  Sterimol/B3: 4.21646
  Sterimol/B4: 5.9406  Sterimol/L: 19.0844 
 
 Surface and Volume Properties
  Accessible surface: 626.761  Positive charged surface: 351.714  Negative charged surface: 275.047  Volume: 325.125
  Hydrophobic surface: 499.225  Hydrophilic surface: 127.536
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.