MMsINC Database Search


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MMsINC code: MMs00585251

Type: Neutral
Formula: C₁₆H₁₇BrN₂O

SMILES:

Brc1cc(C)c(NC(=O)c2cc(N(C)C)ccc2)cc1

InChI:

InChI=1/C16H17BrN2O/c1-11-9-13(17)7-8-15(11)18-16(20)12-5-4-6-14(10-12)19(2)3/h4-10H,1-3H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.1397 kcal/mol

Physical Properties
Molecular Weight: 333.229 g/mol	logS: -4.53314	SlogP: 4.07582	Reactive groups: 0

Topological Properties
Globularity: 0.0196378	Sterimol/B1: 2.41039	Sterimol/B2: 2.83645	Sterimol/B3: 3.20025
Sterimol/B4: 6.64365	Sterimol/L: 17.1393

Surface and Volume Properties
Accessible surface: 543.127	Positive charged surface: 308.668	Negative charged surface: 234.459	Volume: 289.75
Hydrophobic surface: 513.856	Hydrophilic surface: 29.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.