MMsINC Database Search


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MMsINC code: MMs01936620

Type: Neutral
Formula: C₂₀H₁₇Cl₂NO₂

SMILES:

Clc1cc(ccc1Cl)-c1cc-2n(c1)CCc1cc(OC)c(OC)cc1-2

InChI:

InChI=1/C20H17Cl2NO2/c1-24-19-9-13-5-6-23-11-14(12-3-4-16(21)17(22)7-12)8-18(23)15(13)10-20(19)25-2/h3-4,7-11H,5-6H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.9741 kcal/mol

Physical Properties
Molecular Weight: 374.267 g/mol	logS: -6.29688	SlogP: 5.96857	Reactive groups: 0

Topological Properties
Globularity: 0.0135783	Sterimol/B1: 2.76546	Sterimol/B2: 3.11745	Sterimol/B3: 4.69235
Sterimol/B4: 6.74619	Sterimol/L: 18.8746

Surface and Volume Properties
Accessible surface: 615.789	Positive charged surface: 352.635	Negative charged surface: 263.153	Volume: 338
Hydrophobic surface: 575.87	Hydrophilic surface: 39.919

Pharmacophoric Properties
Hydrogen bond donors: 0	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.