MMsINC Database Search


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MMsINC code: MMs02301438

Type: Neutral
Formula: C₁₉H₁₉Cl₂NO

SMILES:

Clc1ccc(cc1)C(N1CCCCC1)C(=O)c1ccc(Cl)cc1

InChI:

InChI=1/C19H19Cl2NO/c20-16-8-4-14(5-9-16)18(22-12-2-1-3-13-22)19(23)15-6-10-17(21)11-7-15/h4-11,18H,1-3,12-13H2/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3821 kcal/mol

Physical Properties
Molecular Weight: 348.273 g/mol	logS: -5.57831	SlogP: 5.4988	Reactive groups: 0

Topological Properties
Globularity: 0.159794	Sterimol/B1: 2.80676	Sterimol/B2: 4.65116	Sterimol/B3: 5.70849
Sterimol/B4: 6.98061	Sterimol/L: 15.2035

Surface and Volume Properties
Accessible surface: 565.968	Positive charged surface: 288.567	Negative charged surface: 277.4	Volume: 323.625
Hydrophobic surface: 549.74	Hydrophilic surface: 16.228

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02301439
NCID-ZINC01665276