MMsINC Database Search


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

MMsINC code: MMs02343335

Type: Neutral
Formula: C₁₈H₁₄N₂O

SMILES:

O=C(Nc1ccccc1-c1ccccc1)c1cccnc1

InChI:

InChI=1/C18H14N2O/c21-18(15-9-6-12-19-13-15)20-17-11-5-4-10-16(17)14-7-2-1-3-8-14/h1-13H,(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5585 kcal/mol

Physical Properties
Molecular Weight: 274.323 g/mol	logS: -4.52311	SlogP: 4.0009	Reactive groups: 0

Topological Properties
Globularity: 0.0480902	Sterimol/B1: 2.56294	Sterimol/B2: 2.81883	Sterimol/B3: 3.04693
Sterimol/B4: 9.57876	Sterimol/L: 13.2035

Surface and Volume Properties
Accessible surface: 501.377	Positive charged surface: 290.261	Negative charged surface: 207.152	Volume: 275.625
Hydrophobic surface: 455.17	Hydrophilic surface: 46.207

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.