MMsINC Database Search


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MMsINC code: MMs00735192

Type: Ionized
Formula: C₁₇H₂₁BrNO₃+

SMILES:

Brc1cc(cc(OC)c1OCc1ccccc1)C[NH2+]CCO

InChI:

InChI=1/C17H20BrNO3/c1-21-16-10-14(11-19-7-8-20)9-15(18)17(16)22-12-13-5-3-2-4-6-13/h2-6,9-10,19-20H,7-8,11-12H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0562 kcal/mol

Physical Properties
Molecular Weight: 367.263 g/mol	logS: -3.8575	SlogP: 2.6252	Reactive groups: 0

Topological Properties
Globularity: 0.0477206	Sterimol/B1: 2.27529	Sterimol/B2: 3.09973	Sterimol/B3: 3.46676
Sterimol/B4: 8.65629	Sterimol/L: 17.6141

Surface and Volume Properties
Accessible surface: 601.96	Positive charged surface: 409.427	Negative charged surface: 192.533	Volume: 326.125
Hydrophobic surface: 515.799	Hydrophilic surface: 86.161

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs00735191
CHEMBRIDGE-ZINC02884502