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CHEMBRIDGE-ZINC00436788

MMsINC code: MMs00614618

Type: Neutral
Formula: C19H23NO3
SMILES:   O(C(C)C)c1ccc(cc1OC)\C=N/c1ccc(OCC)cc1
InChI:   InChI=1/C19H23NO3/c1-5-22-17-9-7-16(8-10-17)20-13-15-6-11-18(23-14(2)3)19(12-15)21-4/h6-14H,5H2,1-4H3/b20-13-

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=138.758 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 313.397 g/mol  logS: -4.44239  SlogP: 4.6317  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.168137  Sterimol/B1: 2.60741  Sterimol/B2: 4.66429  Sterimol/B3: 5.36153
  Sterimol/B4: 7.5327  Sterimol/L: 15.227 
 
 Surface and Volume Properties
  Accessible surface: 597.182  Positive charged surface: 436.047  Negative charged surface: 161.135  Volume: 320.25
  Hydrophobic surface: 477.673  Hydrophilic surface: 119.509
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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.