MMsINC Database Search


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MMsINC code: MMs03878323

Type: Neutral
Formula: C₁₉H₂₁BrN₂O₂

SMILES:

Brc1cc(C(=O)c2ccccc2)c(NCC(=O)NC(C)(C)C)cc1

InChI:

InChI=1/C19H21BrN2O2/c1-19(2,3)22-17(23)12-21-16-10-9-14(20)11-15(16)18(24)13-7-5-4-6-8-13/h4-11,21H,12H2,1-3H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=108.424 kcal/mol

Physical Properties
Molecular Weight: 389.293 g/mol	logS: -5.49874	SlogP: 4.0067	Reactive groups: 0

Topological Properties
Globularity: 0.1089	Sterimol/B1: 3.65462	Sterimol/B2: 4.82633	Sterimol/B3: 5.08248
Sterimol/B4: 7.30987	Sterimol/L: 15.8151

Surface and Volume Properties
Accessible surface: 623.346	Positive charged surface: 329.185	Negative charged surface: 294.161	Volume: 343.75
Hydrophobic surface: 508.609	Hydrophilic surface: 114.737

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

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.