MMsINC Database Search


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

MMsINC code: MMs01592465

Type: Neutral
Formula: C₁₈H₁₆N₂O₂

SMILES:

Oc1ccc(cc1)\C=C(/C(=O)Nc1ccc(cc1C)C)\C#N

InChI:

InChI=1/C18H16N2O2/c1-12-3-8-17(13(2)9-12)20-18(22)15(11-19)10-14-4-6-16(21)7-5-14/h3-10,21H,1-2H3,(H,20,22)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.9683 kcal/mol

Physical Properties
Molecular Weight: 292.338 g/mol	logS: -4.52009	SlogP: 3.55472	Reactive groups: 0

Topological Properties
Globularity: 0.0289872	Sterimol/B1: 2.93724	Sterimol/B2: 2.97333	Sterimol/B3: 3.34543
Sterimol/B4: 5.58932	Sterimol/L: 18.104

Surface and Volume Properties
Accessible surface: 555.73	Positive charged surface: 307.999	Negative charged surface: 247.731	Volume: 290.25
Hydrophobic surface: 423.729	Hydrophilic surface: 132.001

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.