MMsINC Database Search


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

MMsINC code: MMs03390776

Type: Neutral
Formula: C₁₉H₁₆N₂O

SMILES:

Oc1nc(nc2c1cccc2)\C=C/C(=C\c1ccccc1)/C

InChI:

InChI=1/C19H16N2O/c1-14(13-15-7-3-2-4-8-15)11-12-18-20-17-10-6-5-9-16(17)19(22)21-18/h2-13H,1H3,(H,20,21,22)/b12-11-,14-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7258 kcal/mol

Physical Properties
Molecular Weight: 288.35 g/mol	logS: -5.62595	SlogP: 4.4521	Reactive groups: 0

Topological Properties
Globularity: 0.0859435	Sterimol/B1: 2.27188	Sterimol/B2: 4.12168	Sterimol/B3: 5.14825
Sterimol/B4: 5.71532	Sterimol/L: 14.9551

Surface and Volume Properties
Accessible surface: 515.429	Positive charged surface: 296.472	Negative charged surface: 213.934	Volume: 289.125
Hydrophobic surface: 453.779	Hydrophilic surface: 61.65

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: no related molecules available.