MMsINC Database Search


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MMsINC code: MMs03302098

Type: Neutral
Formula: C₁₆H₁₅BrN₂O₂

SMILES:

Brc1cc(C)c(NC(=O)c2ccccc2NC(=O)C)cc1

InChI:

InChI=1/C16H15BrN2O2/c1-10-9-12(17)7-8-14(10)19-16(21)13-5-3-4-6-15(13)18-11(2)20/h3-9H,1-2H3,(H,18,20)(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.0477 kcal/mol

Physical Properties
Molecular Weight: 347.212 g/mol	logS: -4.81518	SlogP: 3.96822	Reactive groups: 0

Topological Properties
Globularity: 0.0302008	Sterimol/B1: 2.22276	Sterimol/B2: 3.53749	Sterimol/B3: 3.85811
Sterimol/B4: 6.93522	Sterimol/L: 14.7046

Surface and Volume Properties
Accessible surface: 548.722	Positive charged surface: 268.193	Negative charged surface: 280.529	Volume: 289.75
Hydrophobic surface: 488.021	Hydrophilic surface: 60.701

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.