MMsINC Database Search


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MMsINC code: MMs00700772

Type: Neutral
Formula: C₂₀H₁₅BrClNO

SMILES:

Brc1ccc(cc1)C(=O)c1cc(Cl)ccc1NCc1ccccc1

InChI:

InChI=1/C20H15BrClNO/c21-16-8-6-15(7-9-16)20(24)18-12-17(22)10-11-19(18)23-13-14-4-2-1-3-5-14/h1-12,23H,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6467 kcal/mol

Physical Properties
Molecular Weight: 400.703 g/mol	logS: -6.84673	SlogP: 6.212	Reactive groups: 0

Topological Properties
Globularity: 0.180936	Sterimol/B1: 4.09899	Sterimol/B2: 4.27968	Sterimol/B3: 5.40195
Sterimol/B4: 7.79702	Sterimol/L: 14.967

Surface and Volume Properties
Accessible surface: 610.316	Positive charged surface: 248.481	Negative charged surface: 361.835	Volume: 339.125
Hydrophobic surface: 570.358	Hydrophilic surface: 39.958

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.