MMsINC Database Search


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MMsINC code: MMs00697888

Type: Neutral
Formula: C₁₈H₁₉Cl₂NO₂

SMILES:

Clc1cc(Cl)ccc1OCCCC(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C18H19Cl2NO2/c1-13-4-6-14(7-5-13)12-21-18(22)3-2-10-23-17-9-8-15(19)11-16(17)20/h4-9,11H,2-3,10,12H2,1H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8712 kcal/mol

Physical Properties
Molecular Weight: 352.261 g/mol	logS: -5.40192	SlogP: 5.04362	Reactive groups: 0

Topological Properties
Globularity: 0.0264199	Sterimol/B1: 2.97279	Sterimol/B2: 3.61636	Sterimol/B3: 3.61968
Sterimol/B4: 6.14079	Sterimol/L: 21.601

Surface and Volume Properties
Accessible surface: 649.965	Positive charged surface: 337.408	Negative charged surface: 312.557	Volume: 328.25
Hydrophobic surface: 594.536	Hydrophilic surface: 55.429

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.