MMsINC Database Search


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

MMsINC code: MMs02675649

Type: Neutral
Formula: C₁₉H₁₈N₂O₂

SMILES:

O(C)c1cc(ccc1OC)C(C(C#N)c1ccccc1)CC#N

InChI:

InChI=1/C19H18N2O2/c1-22-18-9-8-15(12-19(18)23-2)16(10-11-20)17(13-21)14-6-4-3-5-7-14/h3-9,12,16-17H,10H2,1-2H3/t16-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.415 kcal/mol

Physical Properties
Molecular Weight: 306.365 g/mol	logS: -3.73582	SlogP: 4.00847	Reactive groups: 0

Topological Properties
Globularity: 0.406384	Sterimol/B1: 3.15996	Sterimol/B2: 4.88022	Sterimol/B3: 6.45256
Sterimol/B4: 6.49288	Sterimol/L: 13.8619

Surface and Volume Properties
Accessible surface: 543.264	Positive charged surface: 374.201	Negative charged surface: 169.063	Volume: 307
Hydrophobic surface: 416.675	Hydrophilic surface: 126.589

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.