MMsINC Database Search


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MMsINC code: MMs00656384

Type: Neutral
Formula: C₁₈H₁₈BrClN₂O

SMILES:

Brc1cc(ccc1)C(=O)Nc1cccc(Cl)c1N1CCCCC1

InChI:

InChI=1/C18H18BrClN2O/c19-14-7-4-6-13(12-14)18(23)21-16-9-5-8-15(20)17(16)22-10-2-1-3-11-22/h4-9,12H,1-3,10-11H2,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.386 kcal/mol

Physical Properties
Molecular Weight: 393.712 g/mol	logS: -5.86111	SlogP: 5.3451	Reactive groups: 0

Topological Properties
Globularity: 0.0908118	Sterimol/B1: 3.36004	Sterimol/B2: 4.03729	Sterimol/B3: 5.5621
Sterimol/B4: 6.63599	Sterimol/L: 14.2015

Surface and Volume Properties
Accessible surface: 575.848	Positive charged surface: 287.989	Negative charged surface: 287.858	Volume: 328.75
Hydrophobic surface: 536.218	Hydrophilic surface: 39.63

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

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Ions/Tautomers related molecules: no related molecules available.