MMsINC Database Search


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

MMsINC code: MMs02941873

Type: Neutral
Formula: C₁₈H₁₉BrN₂O₂

SMILES:

Brc1ccc(cc1)C(=O)Nc1ccccc1C(=O)NCCCC

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.2704 kcal/mol

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

Topological Properties
Globularity: 0.0266392	Sterimol/B1: 2.64376	Sterimol/B2: 3.04156	Sterimol/B3: 5.15985
Sterimol/B4: 8.4893	Sterimol/L: 16.9187

Surface and Volume Properties
Accessible surface: 620.215	Positive charged surface: 340.675	Negative charged surface: 279.54	Volume: 327.5
Hydrophobic surface: 534.767	Hydrophilic surface: 85.448

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.