MMsINC Database Search


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

MMsINC code: MMs01454340

Type: Neutral
Formula: C₁₈H₁₆BrN₃O₃

SMILES:

Brc1cc2c(ncnc2OCC(=O)Nc2cc(ccc2OC)C)cc1

InChI:

InChI=1/C18H16BrN3O3/c1-11-3-6-16(24-2)15(7-11)22-17(23)9-25-18-13-8-12(19)4-5-14(13)20-10-21-18/h3-8,10H,9H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.1579 kcal/mol

Physical Properties
Molecular Weight: 402.248 g/mol	logS: -6.10718	SlogP: 3.72682	Reactive groups: 0

Topological Properties
Globularity: 0.0185911	Sterimol/B1: 2.24947	Sterimol/B2: 2.55493	Sterimol/B3: 3.92511
Sterimol/B4: 8.69304	Sterimol/L: 16.832

Surface and Volume Properties
Accessible surface: 629.714	Positive charged surface: 377.484	Negative charged surface: 246.944	Volume: 333
Hydrophobic surface: 513.168	Hydrophilic surface: 116.546

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.