MMsINC Database Search


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MMsINC code: MMs00481160

Type: Neutral
Formula: C₂₀H₂₁BrN₂O₃

SMILES:

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

InChI:

InChI=1/C20H21BrN2O3/c1-12(2)18(23-19(25)16-9-4-5-10-17(16)21)20(26)22-15-8-6-7-14(11-15)13(3)24/h4-12,18H,1-3H3,(H,22,26)(H,23,25)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.263 kcal/mol

Physical Properties
Molecular Weight: 417.303 g/mol	logS: -5.66085	SlogP: 4.0448	Reactive groups: 0

Topological Properties
Globularity: 0.0561148	Sterimol/B1: 2.31257	Sterimol/B2: 3.96352	Sterimol/B3: 4.79648
Sterimol/B4: 7.82229	Sterimol/L: 19.1235

Surface and Volume Properties
Accessible surface: 642.36	Positive charged surface: 338.811	Negative charged surface: 303.548	Volume: 362.375
Hydrophobic surface: 522.948	Hydrophilic surface: 119.412

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.