MMsINC Database Search


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

MMsINC code: MMs00616351

Type: Neutral
Formula: C₂₀H₁₆N₂O₂

SMILES:

o1c(cc(C(=O)c2ccccc2)c1C)-c1nc2c(n1C)cccc2

InChI:

InChI=1/C20H16N2O2/c1-13-15(19(23)14-8-4-3-5-9-14)12-18(24-13)20-21-16-10-6-7-11-17(16)22(20)2/h3-12H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8797 kcal/mol

Physical Properties
Molecular Weight: 316.36 g/mol	logS: -6.3379	SlogP: 4.73192	Reactive groups: 0

Topological Properties
Globularity: 0.0176123	Sterimol/B1: 2.11891	Sterimol/B2: 2.26806	Sterimol/B3: 3.24844
Sterimol/B4: 9.12078	Sterimol/L: 16.598

Surface and Volume Properties
Accessible surface: 573.125	Positive charged surface: 331.59	Negative charged surface: 241.535	Volume: 308.25
Hydrophobic surface: 523.133	Hydrophilic surface: 49.992

Pharmacophoric Properties
Hydrogen bond donors: 0	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.