MMsINC Database Search


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

MMsINC code: MMs00677601

Type: Neutral
Formula: C₁₉H₁₉BrN₂O₂

SMILES:

Brc1ccc(NC(=O)C2CC(=O)N(C2)c2cccc(C)c2C)cc1

InChI:

InChI=1/C19H19BrN2O2/c1-12-4-3-5-17(13(12)2)22-11-14(10-18(22)23)19(24)21-16-8-6-15(20)7-9-16/h3-9,14H,10-11H2,1-2H3,(H,21,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.7203 kcal/mol

Physical Properties
Molecular Weight: 387.277 g/mol	logS: -4.98943	SlogP: 4.05754	Reactive groups: 0

Topological Properties
Globularity: 0.0363709	Sterimol/B1: 3.0568	Sterimol/B2: 4.31411	Sterimol/B3: 4.71696
Sterimol/B4: 5.08759	Sterimol/L: 17.876

Surface and Volume Properties
Accessible surface: 600.559	Positive charged surface: 299.739	Negative charged surface: 300.821	Volume: 336.5
Hydrophobic surface: 536.143	Hydrophilic surface: 64.416

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: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.