MMsINC Database Search


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MMsINC code: MMs01761156

Type: Neutral
Formula: C₂₁H₁₅BrN₂O

SMILES:

Brc1ccc(cc1)COc1ccc(cc1)-c1nc2c(nc1)cccc2

InChI:

InChI=1/C21H15BrN2O/c22-17-9-5-15(6-10-17)14-25-18-11-7-16(8-12-18)21-13-23-19-3-1-2-4-20(19)24-21/h1-13H,14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.502 kcal/mol

Physical Properties
Molecular Weight: 391.268 g/mol	logS: -5.98793	SlogP: 5.9047	Reactive groups: 0

Topological Properties
Globularity: 0.0234843	Sterimol/B1: 3.61783	Sterimol/B2: 3.61844	Sterimol/B3: 4.02765
Sterimol/B4: 4.03407	Sterimol/L: 21.9027

Surface and Volume Properties
Accessible surface: 629.74	Positive charged surface: 298.663	Negative charged surface: 325.542	Volume: 340.875
Hydrophobic surface: 579.674	Hydrophilic surface: 50.066

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.