MMsINC Database Search


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

MMsINC code: MMs03964739

Type: Neutral
Formula: C₁₈H₁₉BrN₂O

SMILES:

Brc1cc(NC2CCN(CC2)C(=O)c2ccccc2)ccc1

InChI:

InChI=1/C18H19BrN2O/c19-15-7-4-8-17(13-15)20-16-9-11-21(12-10-16)18(22)14-5-2-1-3-6-14/h1-8,13,16,20H,9-12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1115 kcal/mol

Physical Properties
Molecular Weight: 359.267 g/mol	logS: -4.65859	SlogP: 4.1658	Reactive groups: 0

Topological Properties
Globularity: 0.0864405	Sterimol/B1: 2.93847	Sterimol/B2: 3.3619	Sterimol/B3: 4.81811
Sterimol/B4: 6.50855	Sterimol/L: 15.7259

Surface and Volume Properties
Accessible surface: 576.552	Positive charged surface: 307.696	Negative charged surface: 268.856	Volume: 315
Hydrophobic surface: 527.071	Hydrophilic surface: 49.481

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.