MMsINC Database Search


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MMsINC code: MMs00634426

Type: Neutral
Formula: C₁₇H₁₉Cl₂NO₂

SMILES:

Clc1cc(cc(OCC)c1OCC)CNc1cc(Cl)ccc1

InChI:

InChI=1/C17H19Cl2NO2/c1-3-21-16-9-12(8-15(19)17(16)22-4-2)11-20-14-7-5-6-13(18)10-14/h5-10,20H,3-4,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5511 kcal/mol

Physical Properties
Molecular Weight: 340.25 g/mol	logS: -5.173	SlogP: 5.6693	Reactive groups: 0

Topological Properties
Globularity: 0.0607349	Sterimol/B1: 2.44973	Sterimol/B2: 3.857	Sterimol/B3: 4.71181
Sterimol/B4: 9.47076	Sterimol/L: 17.4561

Surface and Volume Properties
Accessible surface: 611.614	Positive charged surface: 342.245	Negative charged surface: 269.369	Volume: 318
Hydrophobic surface: 537.817	Hydrophilic surface: 73.797

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.