MMsINC Database Search


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MMsINC code: MMs03234193

Type: Neutral
Formula: C₂₀H₂₃BrN₂O₂

SMILES:

Brc1ccccc1C(=O)NC(C(C)C)C(=O)Nc1cc(cc(c1)C)C

InChI:

InChI=1/C20H23BrN2O2/c1-12(2)18(23-19(24)16-7-5-6-8-17(16)21)20(25)22-15-10-13(3)9-14(4)11-15/h5-12,18H,1-4H3,(H,22,25)(H,23,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.205 kcal/mol

Physical Properties
Molecular Weight: 403.32 g/mol	logS: -6.29642	SlogP: 4.45904	Reactive groups: 0

Topological Properties
Globularity: 0.0968041	Sterimol/B1: 2.38744	Sterimol/B2: 2.69711	Sterimol/B3: 6.23314
Sterimol/B4: 7.69737	Sterimol/L: 17.5618

Surface and Volume Properties
Accessible surface: 639.496	Positive charged surface: 349.387	Negative charged surface: 290.109	Volume: 359.25
Hydrophobic surface: 563.443	Hydrophilic surface: 76.053

Pharmacophoric Properties
Hydrogen bond donors: 2	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.