MMsINC Database Search


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

MMsINC code: MMs02937529

Type: Neutral
Formula: C₁₉H₁₇Cl₂NO₂

SMILES:

Clc1cc(cc(OCC)c1OCC)\C=C(\C#N)/c1ccc(Cl)cc1

InChI:

InChI=1/C19H17Cl2NO2/c1-3-23-18-11-13(10-17(21)19(18)24-4-2)9-15(12-22)14-5-7-16(20)8-6-14/h5-11H,3-4H2,1-2H3/b15-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1877 kcal/mol

Physical Properties
Molecular Weight: 362.256 g/mol	logS: -6.24288	SlogP: 5.85498	Reactive groups: 0

Topological Properties
Globularity: 0.127431	Sterimol/B1: 2.62261	Sterimol/B2: 3.66362	Sterimol/B3: 4.58532
Sterimol/B4: 8.16968	Sterimol/L: 13.4185

Surface and Volume Properties
Accessible surface: 604.967	Positive charged surface: 326.705	Negative charged surface: 278.262	Volume: 335.625
Hydrophobic surface: 476.126	Hydrophilic surface: 128.841

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.