MMsINC Database Search


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MMsINC code: MMs02767921

Type: Neutral
Formula: C₂₀H₁₉BrN₂O

SMILES:

Brc1ccc(-n2c(C)c(cc2C)\C=N\c2ccc(OC)cc2)cc1

InChI:

InChI=1/C20H19BrN2O/c1-14-12-16(13-22-18-6-10-20(24-3)11-7-18)15(2)23(14)19-8-4-17(21)5-9-19/h4-13H,1-3H3/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9612 kcal/mol

Physical Properties
Molecular Weight: 383.289 g/mol	logS: -5.23826	SlogP: 5.61584	Reactive groups: 0

Topological Properties
Globularity: 0.0370305	Sterimol/B1: 2.24248	Sterimol/B2: 2.39514	Sterimol/B3: 4.34589
Sterimol/B4: 7.41685	Sterimol/L: 20.302

Surface and Volume Properties
Accessible surface: 631.24	Positive charged surface: 350.688	Negative charged surface: 280.552	Volume: 345.25
Hydrophobic surface: 598.552	Hydrophilic surface: 32.688

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.