MMsINC Database Search


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MMsINC code: MMs01721211

Type: Neutral
Formula: C₂₀H₂₃BrN₂O₂

SMILES:

Brc1ccccc1C(=O)NC(C(C)C)C(=O)Nc1cc(ccc1)CC

InChI:

InChI=1/C20H23BrN2O2/c1-4-14-8-7-9-15(12-14)22-20(25)18(13(2)3)23-19(24)16-10-5-6-11-17(16)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)=111.435 kcal/mol

Physical Properties
Molecular Weight: 403.32 g/mol	logS: -6.33772	SlogP: 4.40457	Reactive groups: 0

Topological Properties
Globularity: 0.0885694	Sterimol/B1: 3.02747	Sterimol/B2: 3.14493	Sterimol/B3: 6.30078
Sterimol/B4: 7.35185	Sterimol/L: 17.4668

Surface and Volume Properties
Accessible surface: 636.423	Positive charged surface: 350.061	Negative charged surface: 286.363	Volume: 360.25
Hydrophobic surface: 537.975	Hydrophilic surface: 98.448

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.