MMsINC Database Search


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MMsINC code: MMs00997114

Type: Neutral
Formula: C₂₀H₁₇BrN₂O

SMILES:

Brc1cc(cnc1)C(=O)NC(C)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C20H17BrN2O/c1-14(23-20(24)18-11-19(21)13-22-12-18)15-7-9-17(10-8-15)16-5-3-2-4-6-16/h2-14H,1H3,(H,23,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.3498 kcal/mol

Physical Properties
Molecular Weight: 381.273 g/mol	logS: -5.88475	SlogP: 5.0976	Reactive groups: 0

Topological Properties
Globularity: 0.047191	Sterimol/B1: 2.31503	Sterimol/B2: 2.31641	Sterimol/B3: 5.0869
Sterimol/B4: 7.25832	Sterimol/L: 19.743

Surface and Volume Properties
Accessible surface: 616.928	Positive charged surface: 294.303	Negative charged surface: 311.486	Volume: 337.25
Hydrophobic surface: 546.058	Hydrophilic surface: 70.87

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.