MMsINC Database Search


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MMsINC code: MMs02055343

Type: Neutral
Formula: C₁₇H₁₄BrClN₂O₂

SMILES:

Brc1ccccc1C(=O)NC1CC(=O)N(C1)c1ccc(Cl)cc1

InChI:

InChI=1/C17H14BrClN2O2/c18-15-4-2-1-3-14(15)17(23)20-12-9-16(22)21(10-12)13-7-5-11(19)6-8-13/h1-8,12H,9-10H2,(H,20,23)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.7803 kcal/mol

Physical Properties
Molecular Weight: 393.668 g/mol	logS: -5.27689	SlogP: 3.6378	Reactive groups: 0

Topological Properties
Globularity: 0.0349857	Sterimol/B1: 2.19614	Sterimol/B2: 2.54288	Sterimol/B3: 4.67039
Sterimol/B4: 6.10058	Sterimol/L: 18.5249

Surface and Volume Properties
Accessible surface: 574.893	Positive charged surface: 253.543	Negative charged surface: 321.35	Volume: 315.5
Hydrophobic surface: 517.349	Hydrophilic surface: 57.544

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.