MMsINC Database Search


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MMsINC code: MMs01721094

Type: Neutral
Formula: C₂₀H₂₃BrN₂O₂

SMILES:

Brc1ccc(cc1)C(=O)NC(C(C)C)C(=O)Nc1ccc(cc1C)C

InChI:

InChI=1/C20H23BrN2O2/c1-12(2)18(23-19(24)15-6-8-16(21)9-7-15)20(25)22-17-10-5-13(3)11-14(17)4/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)=110.803 kcal/mol

Physical Properties
Molecular Weight: 403.32 g/mol	logS: -5.98297	SlogP: 4.45904	Reactive groups: 0

Topological Properties
Globularity: 0.0653515	Sterimol/B1: 3.27789	Sterimol/B2: 3.3925	Sterimol/B3: 4.24719
Sterimol/B4: 7.31629	Sterimol/L: 18.8711

Surface and Volume Properties
Accessible surface: 650.117	Positive charged surface: 334.746	Negative charged surface: 315.371	Volume: 361.5
Hydrophobic surface: 570.578	Hydrophilic surface: 79.539

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.