MMsINC Database Search


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MMsINC code: MMs00185345

Type: Neutral
Formula: C₁₈H₁₆Cl₂N₂O₂

SMILES:

Clc1ccccc1C(=O)N1CCN(CC1)C(=O)c1ccccc1Cl

InChI:

InChI=1/C18H16Cl2N2O2/c19-15-7-3-1-5-13(15)17(23)21-9-11-22(12-10-21)18(24)14-6-2-4-8-16(14)20/h1-8H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.962 kcal/mol

Physical Properties
Molecular Weight: 363.244 g/mol	logS: -4.87692	SlogP: 3.5916	Reactive groups: 0

Topological Properties
Globularity: 0.110736	Sterimol/B1: 2.5959	Sterimol/B2: 2.88933	Sterimol/B3: 5.035
Sterimol/B4: 7.08318	Sterimol/L: 14.1925

Surface and Volume Properties
Accessible surface: 566.74	Positive charged surface: 287.937	Negative charged surface: 278.803	Volume: 320.25
Hydrophobic surface: 514.665	Hydrophilic surface: 52.075

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

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Ions/Tautomers related molecules: no related molecules available.