MMsINC Database Search


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MMsINC code: MMs00806566

Type: Neutral
Formula: C₁₇H₁₈BrNO

SMILES:

Brc1ccc(cc1)C(NC(=O)CCc1ccccc1)C

InChI:

InChI=1/C17H18BrNO/c1-13(15-8-10-16(18)11-9-15)19-17(20)12-7-14-5-3-2-4-6-14/h2-6,8-11,13H,7,12H2,1H3,(H,19,20)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.254 kcal/mol

Physical Properties
Molecular Weight: 332.241 g/mol	logS: -4.6599	SlogP: 4.35457	Reactive groups: 0

Topological Properties
Globularity: 0.0704883	Sterimol/B1: 2.1857	Sterimol/B2: 2.84561	Sterimol/B3: 4.05648
Sterimol/B4: 7.34875	Sterimol/L: 17.7861

Surface and Volume Properties
Accessible surface: 576.152	Positive charged surface: 288.73	Negative charged surface: 287.422	Volume: 298.75
Hydrophobic surface: 521.282	Hydrophilic surface: 54.87

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

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.