MMsINC Database Search


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

MMsINC code: MMs02702134

Type: Neutral
Formula: C₂₀H₁₄N₂O

SMILES:

O=C(Nc1c2ncccc2ccc1)c1cc2c(cc1)cccc2

InChI:

InChI=1/C20H14N2O/c23-20(17-11-10-14-5-1-2-6-16(14)13-17)22-18-9-3-7-15-8-4-12-21-19(15)18/h1-13H,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.207 kcal/mol

Physical Properties
Molecular Weight: 298.345 g/mol	logS: -5.82129	SlogP: 4.6403	Reactive groups: 0

Topological Properties
Globularity: 0.0102847	Sterimol/B1: 2.59214	Sterimol/B2: 2.59819	Sterimol/B3: 4.34963
Sterimol/B4: 5.53107	Sterimol/L: 17.1526

Surface and Volume Properties
Accessible surface: 544.94	Positive charged surface: 295.744	Negative charged surface: 232.992	Volume: 290.625
Hydrophobic surface: 497.077	Hydrophilic surface: 47.863

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.