MMsINC Database Search


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MMsINC code: MMs00396020

Type: Neutral
Formula: C₁₆H₁₈BrNO₂

SMILES:

Brc1ccccc1CNCc1cccc(OC)c1OC

InChI:

InChI=1/C16H18BrNO2/c1-19-15-9-5-7-13(16(15)20-2)11-18-10-12-6-3-4-8-14(12)17/h3-9,18H,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7748 kcal/mol

Physical Properties
Molecular Weight: 336.229 g/mol	logS: -4.08443	SlogP: 4.2889	Reactive groups: 0

Topological Properties
Globularity: 0.138578	Sterimol/B1: 2.38647	Sterimol/B2: 3.78689	Sterimol/B3: 5.68211
Sterimol/B4: 5.74514	Sterimol/L: 14.9808

Surface and Volume Properties
Accessible surface: 535.029	Positive charged surface: 345.504	Negative charged surface: 189.525	Volume: 295.5
Hydrophobic surface: 507.998	Hydrophilic surface: 27.031

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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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Ions/Tautomers related molecules

MMs00396021
ASINEX-ZINC04891680