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MMsINC code: MMs02007197

Type: Ionized
Formula: C₁₅H₁₈BrN₂O+

SMILES:

Brc1cc2c(nc(C)c(C[NH+]3CCCC3)c2O)cc1

InChI:

InChI=1/C15H17BrN2O/c1-10-13(9-18-6-2-3-7-18)15(19)12-8-11(16)4-5-14(12)17-10/h4-5,8H,2-3,6-7,9H2,1H3,(H,17,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.5705 kcal/mol

Physical Properties
Molecular Weight: 322.226 g/mol	logS: -3.41469	SlogP: 2.45642	Reactive groups: 0

Topological Properties
Globularity: 0.0825225	Sterimol/B1: 2.28831	Sterimol/B2: 3.31149	Sterimol/B3: 3.31724
Sterimol/B4: 7.93789	Sterimol/L: 14.9437

Surface and Volume Properties
Accessible surface: 512.409	Positive charged surface: 310.061	Negative charged surface: 197.624	Volume: 278.875
Hydrophobic surface: 448.753	Hydrophilic surface: 63.656

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:

MMs02007196
IFLAB-ZINC03947231