MMsINC Database Search


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MMsINC code: MMs00183643

Type: Neutral
Formula: C₁₇H₁₅BrN₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)Nc2ccccc2)cc1

InChI:

InChI=1/C17H15BrN2O2/c18-13-6-8-15(9-7-13)20-11-12(10-16(20)21)17(22)19-14-4-2-1-3-5-14/h1-9,12H,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)=70.0087 kcal/mol

Physical Properties
Molecular Weight: 359.223 g/mol	logS: -4.35504	SlogP: 3.4407	Reactive groups: 0

Topological Properties
Globularity: 0.0261516	Sterimol/B1: 2.097	Sterimol/B2: 3.46053	Sterimol/B3: 4.20792
Sterimol/B4: 5.15838	Sterimol/L: 18.7485

Surface and Volume Properties
Accessible surface: 562.39	Positive charged surface: 273.859	Negative charged surface: 288.53	Volume: 300.75
Hydrophobic surface: 491.663	Hydrophilic surface: 70.727

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.