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MMsINC code: MMs00607941

Type: Neutral
Formula: C₁₇H₁₈BrNO

SMILES:

Brc1cc(ccc1)C(=O)N(Cc1ccccc1)C(C)C

InChI:

InChI=1/C17H18BrNO/c1-13(2)19(12-14-7-4-3-5-8-14)17(20)15-9-6-10-16(18)11-15/h3-11,13H,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=237.307 kcal/mol

Physical Properties
Molecular Weight: 332.241 g/mol	logS: -4.93773	SlogP: 4.7663	Reactive groups: 0

Topological Properties
Globularity: 0.265157	Sterimol/B1: 2.0887	Sterimol/B2: 3.86256	Sterimol/B3: 5.26915
Sterimol/B4: 7.39811	Sterimol/L: 12.2516

Surface and Volume Properties
Accessible surface: 499.445	Positive charged surface: 247.541	Negative charged surface: 251.905	Volume: 289.875
Hydrophobic surface: 435.071	Hydrophilic surface: 64.374

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

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Ions/Tautomers related molecules: no related molecules available.