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MMsINC code: MMs00663930

Type: Neutral
Formula: C₁₈H₁₇BrN₂O₂

SMILES:

Brc1ccc(OCC(O)Cn2cc(nc2)-c2ccccc2)cc1

InChI:

InChI=1/C18H17BrN2O2/c19-15-6-8-17(9-7-15)23-12-16(22)10-21-11-18(20-13-21)14-4-2-1-3-5-14/h1-9,11,13,16,22H,10,12H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.162 kcal/mol

Physical Properties
Molecular Weight: 373.25 g/mol	logS: -5.01086	SlogP: 4.0189	Reactive groups: 0

Topological Properties
Globularity: 0.0413684	Sterimol/B1: 3.06108	Sterimol/B2: 3.51089	Sterimol/B3: 3.73631
Sterimol/B4: 5.65282	Sterimol/L: 20.9762

Surface and Volume Properties
Accessible surface: 614.939	Positive charged surface: 325.219	Negative charged surface: 289.719	Volume: 324.375
Hydrophobic surface: 549.428	Hydrophilic surface: 65.511

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.