MMsINC Database Search


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MMsINC code: MMs00647831

Type: Neutral
Formula: C₁₈H₁₄Cl₂N₂O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccc(Cl)cc1C

InChI:

InChI=1/C18H14Cl2N2O2/c1-10-9-12(19)7-8-15(10)21-18(23)16-11(2)24-22-17(16)13-5-3-4-6-14(13)20/h3-9H,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.226 kcal/mol

Physical Properties
Molecular Weight: 361.228 g/mol	logS: -6.33884	SlogP: 5.51754	Reactive groups: 0

Topological Properties
Globularity: 0.165408	Sterimol/B1: 2.43994	Sterimol/B2: 5.44933	Sterimol/B3: 5.47826
Sterimol/B4: 6.12604	Sterimol/L: 13.9303

Surface and Volume Properties
Accessible surface: 568.405	Positive charged surface: 235.566	Negative charged surface: 332.839	Volume: 315
Hydrophobic surface: 525.833	Hydrophilic surface: 42.572

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules: no related molecules available.