MMsINC Database Search


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

MMsINC code: MMs01108741

Type: Neutral
Formula: C₂₁H₁₅BrN₂O₂

SMILES:

Brc1cc(\C=N\c2cccc(-c3oc4c(n3)cccc4)c2C)c(O)cc1

InChI:

InChI=1/C21H15BrN2O2/c1-13-16(21-24-18-6-2-3-8-20(18)26-21)5-4-7-17(13)23-12-14-11-15(22)9-10-19(14)25/h2-12,25H,1H3/b23-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.8805 kcal/mol

Physical Properties
Molecular Weight: 407.267 g/mol	logS: -7.5142	SlogP: 6.02192	Reactive groups: 0

Topological Properties
Globularity: 0.0412361	Sterimol/B1: 3.23793	Sterimol/B2: 3.52751	Sterimol/B3: 4.38461
Sterimol/B4: 6.78147	Sterimol/L: 19.5277

Surface and Volume Properties
Accessible surface: 623.798	Positive charged surface: 317.767	Negative charged surface: 306.031	Volume: 346.875
Hydrophobic surface: 548.69	Hydrophilic surface: 75.108

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.