MMsINC Database Search


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MMsINC code: MMs01620930

Type: Neutral
Formula: C₁₇H₁₅BrN₂O₂

SMILES:

Brc1cc(ccc1)C(=O)Nc1ccccc1C(=O)NC1CC1

InChI:

InChI=1/C17H15BrN2O2/c18-12-5-3-4-11(10-12)16(21)20-15-7-2-1-6-14(15)17(22)19-13-8-9-13/h1-7,10,13H,8-9H2,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.7806 kcal/mol

Physical Properties
Molecular Weight: 359.223 g/mol	logS: -5.14377	SlogP: 3.5936	Reactive groups: 0

Topological Properties
Globularity: 0.0365494	Sterimol/B1: 2.94282	Sterimol/B2: 3.09259	Sterimol/B3: 3.41326
Sterimol/B4: 9.67517	Sterimol/L: 14.5799

Surface and Volume Properties
Accessible surface: 581.464	Positive charged surface: 284.269	Negative charged surface: 297.195	Volume: 302.875
Hydrophobic surface: 475.439	Hydrophilic surface: 106.025

Pharmacophoric Properties
Hydrogen bond donors: 2	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.