MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00997194

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.5896 kcal/mol

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

Topological Properties
Globularity: 0.0470392	Sterimol/B1: 2.31472	Sterimol/B2: 2.31665	Sterimol/B3: 5.08979
Sterimol/B4: 7.25695	Sterimol/L: 19.7414

Surface and Volume Properties
Accessible surface: 612.386	Positive charged surface: 289.37	Negative charged surface: 310.944	Volume: 337.25
Hydrophobic surface: 541.842	Hydrophilic surface: 70.544

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.