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MMsINC code: MMs01580866

Type: Neutral
Formula: C₁₇H₁₆BrClN₂O₂

SMILES:

Brc1ccc(cc1)C(=O)NCCC(=O)NCc1cc(Cl)ccc1

InChI:

InChI=1/C17H16BrClN2O2/c18-14-6-4-13(5-7-14)17(23)20-9-8-16(22)21-11-12-2-1-3-15(19)10-12/h1-7,10H,8-9,11H2,(H,20,23)(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.0612 kcal/mol

Physical Properties
Molecular Weight: 395.684 g/mol	logS: -5.17808	SlogP: 3.8052	Reactive groups: 0

Topological Properties
Globularity: 0.0316535	Sterimol/B1: 2.43202	Sterimol/B2: 3.60998	Sterimol/B3: 4.91922
Sterimol/B4: 5.92107	Sterimol/L: 20.3812

Surface and Volume Properties
Accessible surface: 632.957	Positive charged surface: 291.12	Negative charged surface: 341.837	Volume: 325.875
Hydrophobic surface: 537.464	Hydrophilic surface: 95.493

Pharmacophoric Properties
Hydrogen bond donors: 2	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.