MMsINC Database Search


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

MMsINC code: MMs01591302

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O(CCC(C)C)c1ccc(cc1OC)\C=C(/C#N)\c1ncccc1

InChI:

InChI=1/C20H22N2O2/c1-15(2)9-11-24-19-8-7-16(13-20(19)23-3)12-17(14-21)18-6-4-5-10-22-18/h4-8,10,12-13,15H,9,11H2,1-3H3/b17-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.55 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.57408	SlogP: 4.57928	Reactive groups: 0

Topological Properties
Globularity: 0.0265153	Sterimol/B1: 2.26545	Sterimol/B2: 2.53281	Sterimol/B3: 4.75988
Sterimol/B4: 8.65582	Sterimol/L: 19.4417

Surface and Volume Properties
Accessible surface: 629.005	Positive charged surface: 428.766	Negative charged surface: 200.239	Volume: 334.375
Hydrophobic surface: 509.504	Hydrophilic surface: 119.501

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.