MMsINC Database Search


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

MMsINC code: MMs01448913

Type: Neutral
Formula: C₁₈H₁₇BrN₂O₂

SMILES:

Brc1ccccc1C(=O)N1CCN(CC1)C(=O)c1ccccc1

InChI:

InChI=1/C18H17BrN2O2/c19-16-9-5-4-8-15(16)18(23)21-12-10-20(11-13-21)17(22)14-6-2-1-3-7-14/h1-9H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.753 kcal/mol

Physical Properties
Molecular Weight: 373.25 g/mol	logS: -4.49873	SlogP: 3.0473	Reactive groups: 0

Topological Properties
Globularity: 0.100306	Sterimol/B1: 2.45493	Sterimol/B2: 3.57945	Sterimol/B3: 4.10714
Sterimol/B4: 7.24541	Sterimol/L: 14.3965

Surface and Volume Properties
Accessible surface: 562.7	Positive charged surface: 300.44	Negative charged surface: 262.261	Volume: 316.125
Hydrophobic surface: 505.762	Hydrophilic surface: 56.938

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.