MMsINC Database Search


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MMsINC code: MMs00496471

Type: Ionized
Formula: C₁₅H₂₃BrN₃O+

SMILES:

Brc1cc(cnc1)C(=O)NC1CC([NH2+]C(C1)(C)C)(C)C

InChI:

InChI=1/C15H22BrN3O/c1-14(2)6-12(7-15(3,4)19-14)18-13(20)10-5-11(16)9-17-8-10/h5,8-9,12,19H,6-7H2,1-4H3,(H,18,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4696 kcal/mol

Physical Properties
Molecular Weight: 341.273 g/mol	logS: -2.96703	SlogP: 1.8569	Reactive groups: 0

Topological Properties
Globularity: 0.136505	Sterimol/B1: 2.38276	Sterimol/B2: 3.43176	Sterimol/B3: 5.30335
Sterimol/B4: 6.21569	Sterimol/L: 15.4181

Surface and Volume Properties
Accessible surface: 553.928	Positive charged surface: 343.498	Negative charged surface: 210.43	Volume: 305.375
Hydrophobic surface: 422.398	Hydrophilic surface: 131.53

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00496470
CHEMBLOCK-ZINC00092326