MMsINC Database Search


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

MMsINC code: MMs00280532

Type: Neutral
Formula: C₁₉H₁₆N₂O₂

SMILES:

O(C)c1ccc(cc1)C(=O)\C=C\Nc1c2ncccc2ccc1

InChI:

InChI=1/C19H16N2O2/c1-23-16-9-7-14(8-10-16)18(22)11-13-20-17-6-2-4-15-5-3-12-21-19(15)17/h2-13,20H,1H3/b13-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.97 kcal/mol

Physical Properties
Molecular Weight: 304.349 g/mol	logS: -4.19208	SlogP: 4.0519	Reactive groups: 1

Topological Properties
Globularity: 0.00173425	Sterimol/B1: 2.37391	Sterimol/B2: 2.37619	Sterimol/B3: 3.51469
Sterimol/B4: 6.48921	Sterimol/L: 18.7438

Surface and Volume Properties
Accessible surface: 574.696	Positive charged surface: 341.735	Negative charged surface: 227.425	Volume: 300.25
Hydrophobic surface: 500.254	Hydrophilic surface: 74.442

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00280533
ASINEX-ZINC02898383