MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00779853

Type: Neutral
Formula: C₁₈H₁₄N₂O₃

SMILES:

OC(=O)c1ccc(cc1)\C=C(\C(=O)NCc1ccccc1)/C#N

InChI:

InChI=1/C18H14N2O3/c19-11-16(10-13-6-8-15(9-7-13)18(22)23)17(21)20-12-14-4-2-1-3-5-14/h1-10H,12H2,(H,20,21)(H,22,23)/b16-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7305 kcal/mol

Physical Properties
Molecular Weight: 306.321 g/mol	logS: -4.16109	SlogP: 2.87458	Reactive groups: 0

Topological Properties
Globularity: 0.0609999	Sterimol/B1: 3.39657	Sterimol/B2: 3.73875	Sterimol/B3: 4.3026
Sterimol/B4: 6.77615	Sterimol/L: 16.8575

Surface and Volume Properties
Accessible surface: 563.652	Positive charged surface: 310.178	Negative charged surface: 253.473	Volume: 293
Hydrophobic surface: 369.788	Hydrophilic surface: 193.864

Pharmacophoric Properties
Hydrogen bond donors: 3	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

search links for this molecule:

Ions/Tautomers related molecules

MMs00779854
CHEMBRIDGE-ZINC04723683