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MMsINC code: MMs01826039

Type: Neutral
Formula: C₁₈H₁₇BrN₂O₂

SMILES:

Brc1ccc(cc1)C(=O)CC(Nc1ccc(NC(=O)C)cc1)=C

InChI:

InChI=1/C18H17BrN2O2/c1-12(11-18(23)14-3-5-15(19)6-4-14)20-16-7-9-17(10-8-16)21-13(2)22/h3-10,20H,1,11H2,2H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.3562 kcal/mol

Physical Properties
Molecular Weight: 373.25 g/mol	logS: -5.02413	SlogP: 4.6061	Reactive groups: 1

Topological Properties
Globularity: 0.0873611	Sterimol/B1: 3.75085	Sterimol/B2: 3.8221	Sterimol/B3: 4.38735
Sterimol/B4: 7.65645	Sterimol/L: 17.5728

Surface and Volume Properties
Accessible surface: 611.294	Positive charged surface: 303.99	Negative charged surface: 307.304	Volume: 324.375
Hydrophobic surface: 486.924	Hydrophilic surface: 124.37

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.