MMsINC Database Search


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MMsINC code: MMs02720070

Type: Neutral
Formula: C₂₁H₂₁BrN₂O

SMILES:

Brc1cc2c(nc(cc2C(=O)NC(C)C)-c2cc(C)c(cc2)C)cc1

InChI:

InChI=1/C21H21BrN2O/c1-12(2)23-21(25)18-11-20(15-6-5-13(3)14(4)9-15)24-19-8-7-16(22)10-17(18)19/h5-12H,1-4H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.6051 kcal/mol

Physical Properties
Molecular Weight: 397.316 g/mol	logS: -7.20738	SlogP: 5.41934	Reactive groups: 0

Topological Properties
Globularity: 0.0284562	Sterimol/B1: 3.22558	Sterimol/B2: 3.26685	Sterimol/B3: 3.40992
Sterimol/B4: 9.80287	Sterimol/L: 15.1289

Surface and Volume Properties
Accessible surface: 638.299	Positive charged surface: 323.521	Negative charged surface: 304.737	Volume: 358.375
Hydrophobic surface: 553.175	Hydrophilic surface: 85.124

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.