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MMsINC code: MMs02314058

Type: Ionized
Formula: C₁₃H₁₈Br₂NO+

SMILES:

Brc1cc(cc(Br)c1O)C[NH2+]C1CCCCC1

InChI:

InChI=1/C13H17Br2NO/c14-11-6-9(7-12(15)13(11)17)8-16-10-4-2-1-3-5-10/h6-7,10,16-17H,1-5,8H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.172 kcal/mol

Physical Properties
Molecular Weight: 364.101 g/mol	logS: -4.39096	SlogP: 3.5797	Reactive groups: 0

Topological Properties
Globularity: 0.0725089	Sterimol/B1: 3.38394	Sterimol/B2: 3.40639	Sterimol/B3: 3.58978
Sterimol/B4: 6.17764	Sterimol/L: 14.9314

Surface and Volume Properties
Accessible surface: 522.677	Positive charged surface: 278.672	Negative charged surface: 244.005	Volume: 280
Hydrophobic surface: 470.596	Hydrophilic surface: 52.081

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs02314057
NCID-ZINC01679475