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MMsINC code: MMs01437078

Type: Neutral
Formula: C₁₈H₂₀BrNO₂

SMILES:

Brc1cc(OCC(=O)NC(CCc2ccccc2)C)ccc1

InChI:

InChI=1/C18H20BrNO2/c1-14(10-11-15-6-3-2-4-7-15)20-18(21)13-22-17-9-5-8-16(19)12-17/h2-9,12,14H,10-11,13H2,1H3,(H,20,21)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.08 kcal/mol

Physical Properties
Molecular Weight: 362.267 g/mol	logS: -5.05657	SlogP: 3.96537	Reactive groups: 0

Topological Properties
Globularity: 0.0486825	Sterimol/B1: 2.16481	Sterimol/B2: 2.58304	Sterimol/B3: 4.45274
Sterimol/B4: 8.69606	Sterimol/L: 18.0183

Surface and Volume Properties
Accessible surface: 622.255	Positive charged surface: 325.634	Negative charged surface: 296.621	Volume: 323.25
Hydrophobic surface: 553.819	Hydrophilic surface: 68.436

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.