MMsINC Database Search


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MMsINC code: MMs00514305

Type: Neutral
Formula: C₁₇H₂₀BrClN₂O₂

SMILES:

Brc1cc(Cl)c(NC(=O)C2CC(=O)N(C2)C2CCCCC2)cc1

InChI:

InChI=1/C17H20BrClN2O2/c18-12-6-7-15(14(19)9-12)20-17(23)11-8-16(22)21(10-11)13-4-2-1-3-5-13/h6-7,9,11,13H,1-5,8,10H2,(H,20,23)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.2819 kcal/mol

Physical Properties
Molecular Weight: 399.716 g/mol	logS: -4.73661	SlogP: 4.2222	Reactive groups: 0

Topological Properties
Globularity: 0.0558363	Sterimol/B1: 2.50706	Sterimol/B2: 3.28301	Sterimol/B3: 3.94129
Sterimol/B4: 6.31547	Sterimol/L: 18.9985

Surface and Volume Properties
Accessible surface: 600.039	Positive charged surface: 327.164	Negative charged surface: 272.876	Volume: 327.75
Hydrophobic surface: 541.055	Hydrophilic surface: 58.984

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

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Ions/Tautomers related molecules: no related molecules available.