MMsINC Database Search


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MMsINC code: MMs01468734

Type: Neutral
Formula: C₁₈H₁₈BrClN₂O₂

SMILES:

Brc1cc(C(=O)Nc2ccc(cc2)C(=O)N(CC)CC)c(Cl)cc1

InChI:

InChI=1/C18H18BrClN2O2/c1-3-22(4-2)18(24)12-5-8-14(9-6-12)21-17(23)15-11-13(19)7-10-16(15)20/h5-11H,3-4H2,1-2H3,(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.301 kcal/mol

Physical Properties
Molecular Weight: 409.711 g/mol	logS: -5.87411	SlogP: 4.8368	Reactive groups: 0

Topological Properties
Globularity: 0.0371989	Sterimol/B1: 2.92179	Sterimol/B2: 3.32083	Sterimol/B3: 4.16024
Sterimol/B4: 6.31824	Sterimol/L: 18.3934

Surface and Volume Properties
Accessible surface: 612.783	Positive charged surface: 290.835	Negative charged surface: 321.947	Volume: 340.375
Hydrophobic surface: 514.5	Hydrophilic surface: 98.283

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.