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PUBCHEM-ZINC00450881

MMsINC code: MMs02686143

Type: Neutral
Formula: C19H18N2O3
SMILES:   O(Cc1ccc(cc1)C)c1ccc(cc1OC)\C=C(\C(=O)N)/C#N
InChI:   InChI=1/C19H18N2O3/c1-13-3-5-14(6-4-13)12-24-17-8-7-15(10-18(17)23-2)9-16(11-20)19(21)22/h3-10H,12H2,1-2H3,(H2,21,22)/b16-9+

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=99.2581 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 322.364 g/mol  logS: -4.87236  SlogP: 3.2413  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.037468  Sterimol/B1: 3.47709  Sterimol/B2: 3.86882  Sterimol/B3: 4.35319
  Sterimol/B4: 6.51178  Sterimol/L: 19.0794 
 
 Surface and Volume Properties
  Accessible surface: 608.385  Positive charged surface: 378.477  Negative charged surface: 229.908  Volume: 316.25
  Hydrophobic surface: 432.767  Hydrophilic surface: 175.618
 
 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.