MMsINC Database Search


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MMsINC code: MMs00731981

Type: Neutral
Formula: C₂₂H₂₀BrNO₂

SMILES:

Brc1ccccc1C(NC(=O)c1cc(OCC)ccc1)c1ccccc1

InChI:

InChI=1/C22H20BrNO2/c1-2-26-18-12-8-11-17(15-18)22(25)24-21(16-9-4-3-5-10-16)19-13-6-7-14-20(19)23/h3-15,21H,2H2,1H3,(H,24,25)/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.6811 kcal/mol

Physical Properties
Molecular Weight: 410.311 g/mol	logS: -6.53479	SlogP: 5.4627	Reactive groups: 0

Topological Properties
Globularity: 0.0887722	Sterimol/B1: 3.72293	Sterimol/B2: 4.94986	Sterimol/B3: 5.62256
Sterimol/B4: 5.71828	Sterimol/L: 17.2624

Surface and Volume Properties
Accessible surface: 638.563	Positive charged surface: 329.721	Negative charged surface: 308.842	Volume: 364.5
Hydrophobic surface: 578.84	Hydrophilic surface: 59.723

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.