MMsINC Database Search


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MMsINC code: MMs00711065

Type: Neutral
Formula: C₂₀H₂₀BrNO

SMILES:

Brc1c(C)c(C)c(COc2c3ncccc3ccc2)c(C)c1C

InChI:

InChI=1/C20H20BrNO/c1-12-14(3)19(21)15(4)13(2)17(12)11-23-18-9-5-7-16-8-6-10-22-20(16)18/h5-10H,11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.154 kcal/mol

Physical Properties
Molecular Weight: 370.29 g/mol	logS: -6.15087	SlogP: 6.07638	Reactive groups: 0

Topological Properties
Globularity: 0.171275	Sterimol/B1: 2.24848	Sterimol/B2: 4.1894	Sterimol/B3: 5.79779
Sterimol/B4: 7.24767	Sterimol/L: 16.0136

Surface and Volume Properties
Accessible surface: 579.722	Positive charged surface: 313.679	Negative charged surface: 261.078	Volume: 332.5
Hydrophobic surface: 555.116	Hydrophilic surface: 24.606

Pharmacophoric Properties
Hydrogen bond donors: 0	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.