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MMsINC code: MMs01485440

Type: Neutral
Formula: C₁₈H₂₀BrNO₂

SMILES:

Brc1ccc(OCC(=O)NC(CCc2ccccc2)C)cc1

InChI:

InChI=1/C18H20BrNO2/c1-14(7-8-15-5-3-2-4-6-15)20-18(21)13-22-17-11-9-16(19)10-12-17/h2-6,9-12,14H,7-8,13H2,1H3,(H,20,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.257 kcal/mol

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

Topological Properties
Globularity: 0.0464715	Sterimol/B1: 2.15774	Sterimol/B2: 2.51463	Sterimol/B3: 4.41193
Sterimol/B4: 7.89481	Sterimol/L: 19.3602

Surface and Volume Properties
Accessible surface: 619.328	Positive charged surface: 323.717	Negative charged surface: 295.611	Volume: 325.375
Hydrophobic surface: 552.384	Hydrophilic surface: 66.944

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.