MMsINC Database Search


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MMsINC code: MMs00427872

Type: Neutral
Formula: C₁₈H₁₆BrClN₂O₂

SMILES:

Brc1ccccc1NC(=O)C1CC(=O)N(C1)c1cc(Cl)c(cc1)C

InChI:

InChI=1/C18H16BrClN2O2/c1-11-6-7-13(9-15(11)20)22-10-12(8-17(22)23)18(24)21-16-5-3-2-4-14(16)19/h2-7,9,12H,8,10H2,1H3,(H,21,24)/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.9964 kcal/mol

Physical Properties
Molecular Weight: 407.695 g/mol	logS: -5.2498	SlogP: 4.40252	Reactive groups: 0

Topological Properties
Globularity: 0.0749145	Sterimol/B1: 3.36876	Sterimol/B2: 3.60106	Sterimol/B3: 4.73605
Sterimol/B4: 6.74359	Sterimol/L: 17.0187

Surface and Volume Properties
Accessible surface: 600.815	Positive charged surface: 276.704	Negative charged surface: 324.111	Volume: 331.75
Hydrophobic surface: 545.781	Hydrophilic surface: 55.034

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.