MMsINC Database Search


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

MMsINC code: MMs03544616

Type: Neutral
Formula: C₂₀H₁₆N₂O₂

SMILES:

O=C(N)c1ccc(NC(=O)\C=C/c2c3c(ccc2)cccc3)cc1

InChI:

InChI=1/C20H16N2O2/c21-20(24)16-8-11-17(12-9-16)22-19(23)13-10-15-6-3-5-14-4-1-2-7-18(14)15/h1-13H,(H2,21,24)(H,22,23)/b13-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.607 kcal/mol

Physical Properties
Molecular Weight: 316.36 g/mol	logS: -5.99069	SlogP: 3.5906	Reactive groups: 0

Topological Properties
Globularity: 0.0877491	Sterimol/B1: 2.85458	Sterimol/B2: 2.97708	Sterimol/B3: 5.64776
Sterimol/B4: 6.75191	Sterimol/L: 16.4371

Surface and Volume Properties
Accessible surface: 560.035	Positive charged surface: 315.114	Negative charged surface: 236.173	Volume: 308.25
Hydrophobic surface: 431.199	Hydrophilic surface: 128.836

Pharmacophoric Properties
Hydrogen bond donors: 2	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.