MMsINC Database Search


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

MMsINC code: MMs00790388

Type: Neutral
Formula: C₁₈H₁₉BrN₂O₂

SMILES:

Brc1ccccc1C(=O)Nc1ccccc1C(=O)NCCCC

InChI:

InChI=1/C18H19BrN2O2/c1-2-3-12-20-17(22)14-9-5-7-11-16(14)21-18(23)13-8-4-6-10-15(13)19/h4-11H,2-3,12H2,1H3,(H,20,22)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0581 kcal/mol

Physical Properties
Molecular Weight: 375.266 g/mol	logS: -5.63559	SlogP: 4.2313	Reactive groups: 0

Topological Properties
Globularity: 0.02756	Sterimol/B1: 3.18656	Sterimol/B2: 3.67736	Sterimol/B3: 3.85553
Sterimol/B4: 8.1896	Sterimol/L: 17.1034

Surface and Volume Properties
Accessible surface: 608.263	Positive charged surface: 343.648	Negative charged surface: 264.615	Volume: 327
Hydrophobic surface: 535.781	Hydrophilic surface: 72.482

Pharmacophoric Properties
Hydrogen bond donors: 2	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.