MMsINC Database Search


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MMsINC code: MMs02917926

Type: Neutral
Formula: C₂₀H₁₇BrN₂O

SMILES:

Brc1cc2c(nc(cc2C(=O)N2CCCC2)-c2ccccc2)cc1

InChI:

InChI=1/C20H17BrN2O/c21-15-8-9-18-16(12-15)17(20(24)23-10-4-5-11-23)13-19(22-18)14-6-2-1-3-7-14/h1-3,6-9,12-13H,4-5,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.6079 kcal/mol

Physical Properties
Molecular Weight: 381.273 g/mol	logS: -6.05151	SlogP: 4.9003	Reactive groups: 0

Topological Properties
Globularity: 0.0552413	Sterimol/B1: 2.87822	Sterimol/B2: 3.08697	Sterimol/B3: 3.69771
Sterimol/B4: 10.7954	Sterimol/L: 14.0795

Surface and Volume Properties
Accessible surface: 590.775	Positive charged surface: 300.246	Negative charged surface: 279.715	Volume: 329.125
Hydrophobic surface: 542.291	Hydrophilic surface: 48.484

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.