MMsINC Database Search


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MMsINC code: MMs00364623

Type: Neutral
Formula: C₁₉H₁₇Cl₂NO

SMILES:

Clc1cc(Cl)ccc1C1Nc2c(C3C1CC=C3)cccc2OC

InChI:

InChI=1/C19H17Cl2NO/c1-23-17-7-3-6-14-12-4-2-5-13(12)18(22-19(14)17)15-9-8-11(20)10-16(15)21/h2-4,6-10,12-13,18,22H,5H2,1H3/t12-,13+,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.512 kcal/mol

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

Topological Properties
Globularity: 0.106435	Sterimol/B1: 2.4915	Sterimol/B2: 2.62455	Sterimol/B3: 4.74723
Sterimol/B4: 8.66681	Sterimol/L: 14.5366

Surface and Volume Properties
Accessible surface: 548.639	Positive charged surface: 307.893	Negative charged surface: 240.746	Volume: 314.75
Hydrophobic surface: 502.472	Hydrophilic surface: 46.167

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.