MMsINC Database Search


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MMsINC code: MMs00747109

Type: Neutral
Formula: C₂₀H₂₀BrNO₂

SMILES:

Brc1cc(C)c(OCCCOc2c3ncccc3ccc2)c(c1)C

InChI:

InChI=1/C20H20BrNO2/c1-14-12-17(21)13-15(2)20(14)24-11-5-10-23-18-8-3-6-16-7-4-9-22-19(16)18/h3-4,6-9,12-13H,5,10-11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.2207 kcal/mol

Physical Properties
Molecular Weight: 386.289 g/mol	logS: -5.48162	SlogP: 5.46204	Reactive groups: 0

Topological Properties
Globularity: 0.0808807	Sterimol/B1: 2.24038	Sterimol/B2: 4.2844	Sterimol/B3: 5.5216
Sterimol/B4: 7.25296	Sterimol/L: 19.8808

Surface and Volume Properties
Accessible surface: 636.447	Positive charged surface: 353.589	Negative charged surface: 277.894	Volume: 343.625
Hydrophobic surface: 608.375	Hydrophilic surface: 28.072

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.