MMsINC Database Search


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MMsINC code: MMs02252402

Type: Neutral
Formula: C₁₈H₁₉Cl₂NO

SMILES:

Clc1ccc(cc1)C(C(=O)N(CC)CC)c1ccc(Cl)cc1

InChI:

InChI=1/C18H19Cl2NO/c1-3-21(4-2)18(22)17(13-5-9-15(19)10-6-13)14-7-11-16(20)12-8-14/h5-12,17H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.9287 kcal/mol

Physical Properties
Molecular Weight: 336.262 g/mol	logS: -5.25195	SlogP: 4.9937	Reactive groups: 0

Topological Properties
Globularity: 0.336889	Sterimol/B1: 2.97666	Sterimol/B2: 4.98343	Sterimol/B3: 5.14605
Sterimol/B4: 8.76857	Sterimol/L: 12.2087

Surface and Volume Properties
Accessible surface: 570.915	Positive charged surface: 277.14	Negative charged surface: 293.775	Volume: 318.125
Hydrophobic surface: 519.909	Hydrophilic surface: 51.006

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.