MMsINC Database Search


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

MMsINC code: MMs03254256

Type: Neutral
Formula: C₁₉H₁₉Cl₂NO

SMILES:

Clc1cc(ccc1Cl)CNC(=O)\C=C\c1ccc(cc1)C(C)C

InChI:

InChI=1/C19H19Cl2NO/c1-13(2)16-7-3-14(4-8-16)6-10-19(23)22-12-15-5-9-17(20)18(21)11-15/h3-11,13H,12H2,1-2H3,(H,22,23)/b10-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3152 kcal/mol

Physical Properties
Molecular Weight: 348.273 g/mol	logS: -6.77767	SlogP: 5.7128	Reactive groups: 0

Topological Properties
Globularity: 0.044826	Sterimol/B1: 2.43737	Sterimol/B2: 3.75036	Sterimol/B3: 5.91731
Sterimol/B4: 5.92107	Sterimol/L: 18.936

Surface and Volume Properties
Accessible surface: 630.162	Positive charged surface: 308.313	Negative charged surface: 321.849	Volume: 331.25
Hydrophobic surface: 534.145	Hydrophilic surface: 96.017

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.