MMsINC Database Search


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

MMsINC code: MMs00537912

Type: Neutral
Formula: C₁₉H₂₀BrN₃O₃

SMILES:

Brc1cc(ccc1)C(=O)NCCCNC(=O)C(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C19H20BrN3O3/c1-13-6-8-16(9-7-13)23-19(26)18(25)22-11-3-10-21-17(24)14-4-2-5-15(20)12-14/h2,4-9,12H,3,10-11H2,1H3,(H,21,24)(H,22,25)(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1952 kcal/mol

Physical Properties
Molecular Weight: 418.291 g/mol	logS: -5.46609	SlogP: 2.63232	Reactive groups: 0

Topological Properties
Globularity: 0.0077756	Sterimol/B1: 2.70605	Sterimol/B2: 2.71619	Sterimol/B3: 4.56973
Sterimol/B4: 6.04051	Sterimol/L: 22.9598

Surface and Volume Properties
Accessible surface: 699.859	Positive charged surface: 375.5	Negative charged surface: 324.36	Volume: 360.125
Hydrophobic surface: 556.618	Hydrophilic surface: 143.241

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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.