MMsINC Database Search


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MMsINC code: MMs01290130

Type: Neutral
Formula: C₂₀H₁₅BrN₂O₂

SMILES:

Brc1cc(NC(=O)c2ccccc2NC(=O)c2ccccc2)ccc1

InChI:

InChI=1/C20H15BrN2O2/c21-15-9-6-10-16(13-15)22-20(25)17-11-4-5-12-18(17)23-19(24)14-7-2-1-3-8-14/h1-13H,(H,22,25)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.786 kcal/mol

Physical Properties
Molecular Weight: 395.256 g/mol	logS: -6.41525	SlogP: 4.9537	Reactive groups: 0

Topological Properties
Globularity: 0.0226055	Sterimol/B1: 2.57472	Sterimol/B2: 3.71129	Sterimol/B3: 3.74896
Sterimol/B4: 9.64958	Sterimol/L: 15.9912

Surface and Volume Properties
Accessible surface: 605.958	Positive charged surface: 279.154	Negative charged surface: 326.805	Volume: 333.25
Hydrophobic surface: 551.138	Hydrophilic surface: 54.82

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.