MMsINC Database Search


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MMsINC code: MMs00662761

Type: Neutral
Formula: C₁₄H₁₆BrClN₂O₂

SMILES:

Brc1ccc(NC(=O)C2CC(=O)N(C2)C(C)C)cc1Cl

InChI:

InChI=1/C14H16BrClN2O2/c1-8(2)18-7-9(5-13(18)19)14(20)17-10-3-4-11(15)12(16)6-10/h3-4,6,8-9H,5,7H2,1-2H3,(H,17,20)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1197 kcal/mol

Physical Properties
Molecular Weight: 359.651 g/mol	logS: -3.91989	SlogP: 3.2979	Reactive groups: 0

Topological Properties
Globularity: 0.05394	Sterimol/B1: 2.49957	Sterimol/B2: 3.91994	Sterimol/B3: 4.59144
Sterimol/B4: 5.09494	Sterimol/L: 17.23

Surface and Volume Properties
Accessible surface: 545.716	Positive charged surface: 273.604	Negative charged surface: 272.112	Volume: 288.75
Hydrophobic surface: 443.444	Hydrophilic surface: 102.272

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.