MMsINC Database Search


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MMsINC code: MMs00113579

Type: Neutral
Formula: C₁₅H₁₉BrN₂O₂

SMILES:

Brc1ccc(NC(=O)C2CC(=O)N(C2)C(C)C)cc1C

InChI:

InChI=1/C15H19BrN2O2/c1-9(2)18-8-11(7-14(18)19)15(20)17-12-4-5-13(16)10(3)6-12/h4-6,9,11H,7-8H2,1-3H3,(H,17,20)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.857 kcal/mol

Physical Properties
Molecular Weight: 339.233 g/mol	logS: -3.34607	SlogP: 2.95292	Reactive groups: 0

Topological Properties
Globularity: 0.0543745	Sterimol/B1: 2.49814	Sterimol/B2: 3.34386	Sterimol/B3: 4.06024
Sterimol/B4: 5.87141	Sterimol/L: 17.1524

Surface and Volume Properties
Accessible surface: 546.17	Positive charged surface: 315.877	Negative charged surface: 230.293	Volume: 290.125
Hydrophobic surface: 443.378	Hydrophilic surface: 102.792

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.