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MMsINC code: MMs00638510

Type: Neutral
Formula: C₂₀H₂₀BrClN₂O₂

SMILES:

Brc1ccc(cc1)C(=O)N1CCC(CC1)C(=O)Nc1ccc(Cl)cc1C

InChI:

InChI=1/C20H20BrClN2O2/c1-13-12-17(22)6-7-18(13)23-19(25)14-8-10-24(11-9-14)20(26)15-2-4-16(21)5-3-15/h2-7,12,14H,8-11H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.0458 kcal/mol

Physical Properties
Molecular Weight: 435.749 g/mol	logS: -5.71546	SlogP: 4.90182	Reactive groups: 0

Topological Properties
Globularity: 0.0561949	Sterimol/B1: 2.67532	Sterimol/B2: 3.75076	Sterimol/B3: 4.04112
Sterimol/B4: 6.82434	Sterimol/L: 19.8934

Surface and Volume Properties
Accessible surface: 647.682	Positive charged surface: 312.966	Negative charged surface: 334.717	Volume: 364.5
Hydrophobic surface: 587.723	Hydrophilic surface: 59.959

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.