MMsINC Database Search


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MMsINC code: MMs02875922

Type: Neutral
Formula: C₁₇H₂₀BrNO₂

SMILES:

Brc1ccc(NCc2cc(OC)c(OCCC)cc2)cc1

InChI:

InChI=1/C17H20BrNO2/c1-3-10-21-16-9-4-13(11-17(16)20-2)12-19-15-7-5-14(18)6-8-15/h4-9,11,19H,3,10,12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6915 kcal/mol

Physical Properties
Molecular Weight: 350.256 g/mol	logS: -4.66937	SlogP: 5.125	Reactive groups: 0

Topological Properties
Globularity: 0.0522204	Sterimol/B1: 2.21741	Sterimol/B2: 3.55251	Sterimol/B3: 3.64818
Sterimol/B4: 7.84219	Sterimol/L: 20.016

Surface and Volume Properties
Accessible surface: 610.228	Positive charged surface: 373.936	Negative charged surface: 236.292	Volume: 315.375
Hydrophobic surface: 555.411	Hydrophilic surface: 54.817

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.