MMsINC Database Search


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MMsINC code: MMs00702250

Type: Neutral
Formula: C₁₉H₁₉Cl₂NO₂

SMILES:

Clc1cc(cc(OCC)c1OCC#C)CNc1cc(Cl)c(cc1)C

InChI:

InChI=1/C19H19Cl2NO2/c1-4-8-24-19-17(21)9-14(10-18(19)23-5-2)12-22-15-7-6-13(3)16(20)11-15/h1,6-7,9-11,22H,5,8,12H2,2-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.6756 kcal/mol

Physical Properties
Molecular Weight: 364.272 g/mol	logS: -5.92491	SlogP: 5.59103	Reactive groups: 0

Topological Properties
Globularity: 0.0488791	Sterimol/B1: 2.4509	Sterimol/B2: 3.883	Sterimol/B3: 4.66313
Sterimol/B4: 9.48038	Sterimol/L: 19.6418

Surface and Volume Properties
Accessible surface: 657.007	Positive charged surface: 331.452	Negative charged surface: 325.554	Volume: 345.875
Hydrophobic surface: 577.828	Hydrophilic surface: 79.179

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.