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MMsINC code: MMs00087053

Type: Ionized
Formula: C₁₆H₂₅BrNO₂+

SMILES:

Brc1cc(OC)c(OC)cc1C[NH2+]C1CCCCC1C

InChI:

InChI=1/C16H24BrNO2/c1-11-6-4-5-7-14(11)18-10-12-8-15(19-2)16(20-3)9-13(12)17/h8-9,11,14,18H,4-7,10H2,1-3H3/p+1/t11-,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.1122 kcal/mol

Physical Properties
Molecular Weight: 343.285 g/mol	logS: -3.96505	SlogP: 3.3748	Reactive groups: 0

Topological Properties
Globularity: 0.070291	Sterimol/B1: 1.9931	Sterimol/B2: 3.77274	Sterimol/B3: 5.42526
Sterimol/B4: 6.54867	Sterimol/L: 16.3571

Surface and Volume Properties
Accessible surface: 572.628	Positive charged surface: 423.527	Negative charged surface: 149.101	Volume: 314.75
Hydrophobic surface: 530.359	Hydrophilic surface: 42.269

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs00087052
ASINEX-ZINC00183499