MMsINC Database Search


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MMsINC code: MMs00680486

Type: Neutral
Formula: C₁₈H₁₇BrN₂O₂

SMILES:

Brc1ccc(NC(=O)C2CC(=O)N(C2)c2ccc(cc2)C)cc1

InChI:

InChI=1/C18H17BrN2O2/c1-12-2-8-16(9-3-12)21-11-13(10-17(21)22)18(23)20-15-6-4-14(19)5-7-15/h2-9,13H,10-11H2,1H3,(H,20,23)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9634 kcal/mol

Physical Properties
Molecular Weight: 373.25 g/mol	logS: -4.82896	SlogP: 3.74912	Reactive groups: 0

Topological Properties
Globularity: 0.072416	Sterimol/B1: 3.58931	Sterimol/B2: 4.00156	Sterimol/B3: 4.02854
Sterimol/B4: 6.8783	Sterimol/L: 17.381

Surface and Volume Properties
Accessible surface: 585.724	Positive charged surface: 298.092	Negative charged surface: 287.633	Volume: 317.75
Hydrophobic surface: 521.55	Hydrophilic surface: 64.174

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.