MMsINC Database Search


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MMsINC code: MMs03689454

Type: Neutral
Formula: C₁₇H₁₇BrN₂O₂

SMILES:

Brc1cc(C(=O)c2ccccc2)c(NCC(=O)N(C)C)cc1

InChI:

InChI=1/C17H17BrN2O2/c1-20(2)16(21)11-19-15-9-8-13(18)10-14(15)17(22)12-6-4-3-5-7-12/h3-10,19H,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.8288 kcal/mol

Physical Properties
Molecular Weight: 361.239 g/mol	logS: -4.41112	SlogP: 3.1802	Reactive groups: 0

Topological Properties
Globularity: 0.123199	Sterimol/B1: 3.69334	Sterimol/B2: 4.05557	Sterimol/B3: 4.77848
Sterimol/B4: 8.89987	Sterimol/L: 12.8764

Surface and Volume Properties
Accessible surface: 574.236	Positive charged surface: 319.695	Negative charged surface: 254.541	Volume: 311.5
Hydrophobic surface: 507.385	Hydrophilic surface: 66.851

Pharmacophoric Properties
Hydrogen bond donors: 1	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.