MMsINC Database Search


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MMsINC code: MMs00470392

Type: Neutral
Formula: C₁₉H₁₇Cl₂NO

SMILES:

Clc1cc(ccc1)C1Nc2c(C3C1CC=C3)c(Cl)ccc2OC

InChI:

InChI=1/C19H17Cl2NO/c1-23-16-9-8-15(21)17-13-6-3-7-14(13)18(22-19(16)17)11-4-2-5-12(20)10-11/h2-6,8-10,13-14,18,22H,7H2,1H3/t13-,14+,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=124.554 kcal/mol

Physical Properties
Molecular Weight: 346.257 g/mol	logS: -5.13954	SlogP: 5.924	Reactive groups: 0

Topological Properties
Globularity: 0.158443	Sterimol/B1: 2.46253	Sterimol/B2: 4.13074	Sterimol/B3: 4.56133
Sterimol/B4: 8.75081	Sterimol/L: 13.8545

Surface and Volume Properties
Accessible surface: 550.621	Positive charged surface: 297.724	Negative charged surface: 252.896	Volume: 311.625
Hydrophobic surface: 503.305	Hydrophilic surface: 47.316

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.