MMsINC Database Search


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MMsINC code: MMs00877425

Type: Neutral
Formula: C₁₇H₂₂BrN₃O₃

SMILES:

Brc1cc2c(NC(=O)N(CCCC(=O)NCCC(C)C)C2=O)cc1

InChI:

InChI=1/C17H22BrN3O3/c1-11(2)7-8-19-15(22)4-3-9-21-16(23)13-10-12(18)5-6-14(13)20-17(21)24/h5-6,10-11H,3-4,7-9H2,1-2H3,(H,19,22)(H,20,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=9.72888 kcal/mol

Physical Properties
Molecular Weight: 396.285 g/mol	logS: -4.73798	SlogP: 3.3793	Reactive groups: 0

Topological Properties
Globularity: 0.0466685	Sterimol/B1: 2.19731	Sterimol/B2: 3.95253	Sterimol/B3: 5.46221
Sterimol/B4: 5.96091	Sterimol/L: 20.4731

Surface and Volume Properties
Accessible surface: 638.83	Positive charged surface: 376.077	Negative charged surface: 262.753	Volume: 338.25
Hydrophobic surface: 458.341	Hydrophilic surface: 180.489

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