MMsINC Database Search


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MMsINC code: MMs00186339

Type: Neutral
Formula: C₁₇H₂₁BrN₂O₂

SMILES:

Brc1ccc(NC(=O)C2CC(=O)N(C2)C2CCCCC2)cc1

InChI:

InChI=1/C17H21BrN2O2/c18-13-6-8-14(9-7-13)19-17(22)12-10-16(21)20(11-12)15-4-2-1-3-5-15/h6-9,12,15H,1-5,10-11H2,(H,19,22)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2151 kcal/mol

Physical Properties
Molecular Weight: 365.271 g/mol	logS: -4.00232	SlogP: 3.5688	Reactive groups: 0

Topological Properties
Globularity: 0.0556326	Sterimol/B1: 2.99366	Sterimol/B2: 3.26241	Sterimol/B3: 3.89424
Sterimol/B4: 5.09378	Sterimol/L: 18.9987

Surface and Volume Properties
Accessible surface: 582.143	Positive charged surface: 347.005	Negative charged surface: 235.138	Volume: 316
Hydrophobic surface: 518.4	Hydrophilic surface: 63.743

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.