MMsINC Database Search


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

MMsINC code: MMs01712003

Type: Neutral
Formula: C₂₀H₁₆N₂O₂

SMILES:

O(C)c1cc(ccc1)\C=C(/C(=O)c1c2c([nH]c1C)cccc2)\C#N

InChI:

InChI=1/C20H16N2O2/c1-13-19(17-8-3-4-9-18(17)22-13)20(23)15(12-21)10-14-6-5-7-16(11-14)24-2/h3-11,22H,1-2H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.5276 kcal/mol

Physical Properties
Molecular Weight: 316.36 g/mol	logS: -5.00414	SlogP: 4.2748	Reactive groups: 1

Topological Properties
Globularity: 0.105533	Sterimol/B1: 2.12656	Sterimol/B2: 2.29646	Sterimol/B3: 5.17085
Sterimol/B4: 7.55304	Sterimol/L: 14.9475

Surface and Volume Properties
Accessible surface: 568.32	Positive charged surface: 323.361	Negative charged surface: 242.144	Volume: 314
Hydrophobic surface: 465.757	Hydrophilic surface: 102.563

Pharmacophoric Properties
Hydrogen bond donors: 1	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.