MMsINC Database Search


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MMsINC code: MMs01721246

Type: Neutral
Formula: C₂₀H₂₃BrN₂O₂

SMILES:

Brc1ccccc1C(=O)NC(C(C)C)C(=O)Nc1ccccc1CC

InChI:

InChI=1/C20H23BrN2O2/c1-4-14-9-5-8-12-17(14)22-20(25)18(13(2)3)23-19(24)15-10-6-7-11-16(15)21/h5-13,18H,4H2,1-3H3,(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)=119.372 kcal/mol

Physical Properties
Molecular Weight: 403.32 g/mol	logS: -6.02427	SlogP: 4.40457	Reactive groups: 0

Topological Properties
Globularity: 0.0777569	Sterimol/B1: 3.09928	Sterimol/B2: 3.26585	Sterimol/B3: 4.50051
Sterimol/B4: 6.97579	Sterimol/L: 16.4977

Surface and Volume Properties
Accessible surface: 628.379	Positive charged surface: 332.724	Negative charged surface: 295.655	Volume: 360
Hydrophobic surface: 546.188	Hydrophilic surface: 82.191

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.