MMsINC Database Search


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MMsINC code: MMs02920101

Type: Neutral
Formula: C₂₁H₂₁BrN₂O

SMILES:

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

InChI:

InChI=1/C21H21BrN2O/c1-4-9-23-21(25)18-12-20(15-6-5-13(2)14(3)10-15)24-19-8-7-16(22)11-17(18)19/h5-8,10-12H,4,9H2,1-3H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.6676 kcal/mol

Physical Properties
Molecular Weight: 397.316 g/mol	logS: -7.08194	SlogP: 5.42094	Reactive groups: 0

Topological Properties
Globularity: 0.0115306	Sterimol/B1: 2.49026	Sterimol/B2: 2.54999	Sterimol/B3: 2.57216
Sterimol/B4: 11.5792	Sterimol/L: 15.8889

Surface and Volume Properties
Accessible surface: 655.207	Positive charged surface: 345.546	Negative charged surface: 298.021	Volume: 356.5
Hydrophobic surface: 575.997	Hydrophilic surface: 79.21

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.