MMsINC Database Search


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

MMsINC code: MMs01948066

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O(C)c1cc(ccc1)\C=C\1/CCN2C/1=NC(=O)c1c2cccc1

InChI:

InChI=1/C19H16N2O2/c1-23-15-6-4-5-13(12-15)11-14-9-10-21-17-8-3-2-7-16(17)19(22)20-18(14)21/h2-8,11-12H,9-10H2,1H3/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2031 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -4.44991	SlogP: 3.5412	Reactive groups: 0

Topological Properties
Globularity: 0.0256289	Sterimol/B1: 2.02837	Sterimol/B2: 2.47329	Sterimol/B3: 3.78877
Sterimol/B4: 6.63461	Sterimol/L: 16.8551

Surface and Volume Properties
Accessible surface: 545.856	Positive charged surface: 346.609	Negative charged surface: 199.246	Volume: 293
Hydrophobic surface: 457.278	Hydrophilic surface: 88.578

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.