MMsINC Database Search


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

MMsINC code: MMs00634987

Type: Neutral
Formula: C₁₉H₁₈ClNO₂

SMILES:

Clc1ccc(cc1)\C=C(\C#N)/c1cc(OCC)c(OCC)cc1

InChI:

InChI=1/C19H18ClNO2/c1-3-22-18-10-7-15(12-19(18)23-4-2)16(13-21)11-14-5-8-17(20)9-6-14/h5-12H,3-4H2,1-2H3/b16-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.2115 kcal/mol

Physical Properties
Molecular Weight: 327.811 g/mol	logS: -5.50859	SlogP: 5.20158	Reactive groups: 0

Topological Properties
Globularity: 0.035699	Sterimol/B1: 2.49116	Sterimol/B2: 2.82052	Sterimol/B3: 4.60035
Sterimol/B4: 8.55479	Sterimol/L: 18.347

Surface and Volume Properties
Accessible surface: 612.127	Positive charged surface: 347.768	Negative charged surface: 264.359	Volume: 321
Hydrophobic surface: 500.916	Hydrophilic surface: 111.211

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.