MMsINC Database Search


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

MMsINC code: MMs03088554

Type: Neutral
Formula: C₁₉H₁₄N₂

SMILES:

[nH]1c-2c(CCc3c-2nc2c(c3)cccc2)c2c1cccc2

InChI:

InChI=1/C19H14N2/c1-3-7-16-12(5-1)11-13-9-10-15-14-6-2-4-8-17(14)21-19(15)18(13)20-16/h1-8,11,21H,9-10H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.1805 kcal/mol

Physical Properties
Molecular Weight: 270.335 g/mol	logS: -4.8462	SlogP: 4.48164	Reactive groups: 0

Topological Properties
Globularity: 0.011303	Sterimol/B1: 2.75734	Sterimol/B2: 3.1046	Sterimol/B3: 4.13489
Sterimol/B4: 5.22152	Sterimol/L: 15.9322

Surface and Volume Properties
Accessible surface: 497.25	Positive charged surface: 287.243	Negative charged surface: 199.095	Volume: 267.75
Hydrophobic surface: 446.797	Hydrophilic surface: 50.453

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.