MMsINC Database Search


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MMsINC code: MMs00662762

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.5965 kcal/mol

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

Topological Properties
Globularity: 0.0650618	Sterimol/B1: 3.45256	Sterimol/B2: 3.57422	Sterimol/B3: 3.72851
Sterimol/B4: 6.31557	Sterimol/L: 15.8064

Surface and Volume Properties
Accessible surface: 533.103	Positive charged surface: 266.746	Negative charged surface: 266.358	Volume: 289.375
Hydrophobic surface: 435.661	Hydrophilic surface: 97.442

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.