MMsINC Database Search


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MMsINC code: MMs00419810

Type: Neutral
Formula: C₁₅H₁₉BrN₂O₂

SMILES:

Brc1cc(NC(=O)C2CC(=O)N(C2)C(C)(C)C)ccc1

InChI:

InChI=1/C15H19BrN2O2/c1-15(2,3)18-9-10(7-13(18)19)14(20)17-12-6-4-5-11(16)8-12/h4-6,8,10H,7,9H2,1-3H3,(H,17,20)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.2102 kcal/mol

Physical Properties
Molecular Weight: 339.233 g/mol	logS: -3.51281	SlogP: 3.0346	Reactive groups: 0

Topological Properties
Globularity: 0.0936819	Sterimol/B1: 2.52924	Sterimol/B2: 4.07812	Sterimol/B3: 4.88995
Sterimol/B4: 6.25763	Sterimol/L: 14.6999

Surface and Volume Properties
Accessible surface: 528.781	Positive charged surface: 292.36	Negative charged surface: 236.422	Volume: 292.375
Hydrophobic surface: 424.436	Hydrophilic surface: 104.345

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.