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MMsINC code: MMs00419894

Type: Neutral
Formula: C₁₆H₁₉BrN₂O₂

SMILES:

Brc1cc(NC(=O)C2CC(=O)N(C2)C2CCCC2)ccc1

InChI:

InChI=1/C16H19BrN2O2/c17-12-4-3-5-13(9-12)18-16(21)11-8-15(20)19(10-11)14-6-1-2-7-14/h3-5,9,11,14H,1-2,6-8,10H2,(H,18,21)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.6458 kcal/mol

Physical Properties
Molecular Weight: 351.244 g/mol	logS: -3.4871	SlogP: 3.1787	Reactive groups: 0

Topological Properties
Globularity: 0.0883142	Sterimol/B1: 2.50768	Sterimol/B2: 3.08584	Sterimol/B3: 4.33007
Sterimol/B4: 6.94781	Sterimol/L: 15.8531

Surface and Volume Properties
Accessible surface: 549.127	Positive charged surface: 307.352	Negative charged surface: 241.775	Volume: 299.375
Hydrophobic surface: 483.175	Hydrophilic surface: 65.952

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.