MMsINC Database Search


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MMsINC code: MMs00748067

Type: Neutral
Formula: C₂₀H₂₀BrNO₂

SMILES:

Brc1cc(ccc1OCCCCOc1c2ncccc2ccc1)C

InChI:

InChI=1/C20H20BrNO2/c1-15-9-10-18(17(21)14-15)23-12-2-3-13-24-19-8-4-6-16-7-5-11-22-20(16)19/h4-11,14H,2-3,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.8872 kcal/mol

Physical Properties
Molecular Weight: 386.289 g/mol	logS: -5.83637	SlogP: 5.54372	Reactive groups: 0

Topological Properties
Globularity: 0.00604495	Sterimol/B1: 2.38002	Sterimol/B2: 2.51187	Sterimol/B3: 4.15286
Sterimol/B4: 6.52672	Sterimol/L: 20.6339

Surface and Volume Properties
Accessible surface: 656.119	Positive charged surface: 382.27	Negative charged surface: 268.539	Volume: 343.125
Hydrophobic surface: 631.255	Hydrophilic surface: 24.864

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.