MMsINC Database Search


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MMsINC code: MMs01724727

Type: Neutral
Formula: C₁₇H₂₀BrNO

SMILES:

Brc1ccc(cc1)C(OCCN(C)C)c1ccccc1

InChI:

InChI=1/C17H20BrNO/c1-19(2)12-13-20-17(14-6-4-3-5-7-14)15-8-10-16(18)11-9-15/h3-11,17H,12-13H2,1-2H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.8721 kcal/mol

Physical Properties
Molecular Weight: 334.257 g/mol	logS: -4.25726	SlogP: 4.2122	Reactive groups: 0

Topological Properties
Globularity: 0.207528	Sterimol/B1: 2.50712	Sterimol/B2: 5.12829	Sterimol/B3: 5.87649
Sterimol/B4: 7.10085	Sterimol/L: 12.4812

Surface and Volume Properties
Accessible surface: 569.347	Positive charged surface: 353.125	Negative charged surface: 216.222	Volume: 308.375
Hydrophobic surface: 568.659	Hydrophilic surface: 0.68799999999999

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

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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Ions/Tautomers related molecules

MMs01724728
FDA-ZINC00000095