MMsINC Database Search


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

MMsINC code: MMs01384971

Type: Neutral
Formula: C₂₀H₁₄N₂O₂

SMILES:

Oc1ccc(cc1)-c1cc(ccc1)C(=O)Nc1cc(ccc1)C#N

InChI:

InChI=1/C20H14N2O2/c21-13-14-3-1-6-18(11-14)22-20(24)17-5-2-4-16(12-17)15-7-9-19(23)10-8-15/h1-12,23H,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6231 kcal/mol

Physical Properties
Molecular Weight: 314.344 g/mol	logS: -5.77023	SlogP: 4.18318	Reactive groups: 0

Topological Properties
Globularity: 0.0136955	Sterimol/B1: 2.097	Sterimol/B2: 3.96817	Sterimol/B3: 5.11863
Sterimol/B4: 6.24516	Sterimol/L: 17.5432

Surface and Volume Properties
Accessible surface: 564.65	Positive charged surface: 279.406	Negative charged surface: 274.423	Volume: 306.75
Hydrophobic surface: 398.831	Hydrophilic surface: 165.819

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.