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ENAMINE-ZINC06886825

MMsINC code: MMs01711405

Type: Neutral
Formula: C19H24N2O3
SMILES:   O(CC#N)c1ccc(cc1OC)\C=C\C(=O)NC1CCCCCC1
InChI:   InChI=1/C19H24N2O3/c1-23-18-14-15(8-10-17(18)24-13-12-20)9-11-19(22)21-16-6-4-2-3-5-7-16/h8-11,14,16H,2-7,13H2,1H3,(H,21,22)/b11-9+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=86.5874 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 328.412 g/mol  logS: -4.50132  SlogP: 3.44978  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0261896  Sterimol/B1: 2.10599  Sterimol/B2: 3.11135  Sterimol/B3: 3.67686
  Sterimol/B4: 7.84119  Sterimol/L: 20.3328 
 
 Surface and Volume Properties
  Accessible surface: 631.197  Positive charged surface: 435.782  Negative charged surface: 195.416  Volume: 329.5
  Hydrophobic surface: 478.718  Hydrophilic surface: 152.479
 
 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.