MMsINC Database Search


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MMsINC code: MMs00688472

Type: Neutral
Formula: C₁₇H₁₄BrClN₂O₂

SMILES:

Brc1ccc(N2CC(CC2=O)C(=O)Nc2ccc(Cl)cc2)cc1

InChI:

InChI=1/C17H14BrClN2O2/c18-12-1-7-15(8-2-12)21-10-11(9-16(21)22)17(23)20-14-5-3-13(19)4-6-14/h1-8,11H,9-10H2,(H,20,23)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.4052 kcal/mol

Physical Properties
Molecular Weight: 393.668 g/mol	logS: -5.08933	SlogP: 4.0941	Reactive groups: 0

Topological Properties
Globularity: 0.0838683	Sterimol/B1: 3.38364	Sterimol/B2: 4.01662	Sterimol/B3: 4.49201
Sterimol/B4: 5.51592	Sterimol/L: 17.6143

Surface and Volume Properties
Accessible surface: 580.788	Positive charged surface: 250.188	Negative charged surface: 330.6	Volume: 314
Hydrophobic surface: 516.493	Hydrophilic surface: 64.295

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.