MMsINC Database Search


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MMsINC code: MMs01820647

Type: Neutral
Formula: C₂₀H₂₁BrN₂O₂

SMILES:

Brc1ccc(cc1)C(=O)N1c2c(cc(cc2)C)C(NC(=O)C)CC1C

InChI:

InChI=1/C20H21BrN2O2/c1-12-4-9-19-17(10-12)18(22-14(3)24)11-13(2)23(19)20(25)15-5-7-16(21)8-6-15/h4-10,13,18H,11H2,1-3H3,(H,22,24)/t13-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.041 kcal/mol

Physical Properties
Molecular Weight: 401.304 g/mol	logS: -5.6445	SlogP: 4.46922	Reactive groups: 0

Topological Properties
Globularity: 0.0890885	Sterimol/B1: 2.73403	Sterimol/B2: 3.47335	Sterimol/B3: 3.80822
Sterimol/B4: 8.00191	Sterimol/L: 17.0329

Surface and Volume Properties
Accessible surface: 607.748	Positive charged surface: 307.511	Negative charged surface: 300.237	Volume: 346.875
Hydrophobic surface: 526.016	Hydrophilic surface: 81.732

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.