MMsINC Database Search


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

MMsINC code: MMs00539451

Type: Neutral
Formula: C₂₀H₁₅BrClNO

SMILES:

Brc1ccc(\N=C\c2ccc(OCc3ccc(Cl)cc3)cc2)cc1

InChI:

InChI=1/C20H15BrClNO/c21-17-5-9-19(10-6-17)23-13-15-3-11-20(12-4-15)24-14-16-1-7-18(22)8-2-16/h1-13H,14H2/b23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.8296 kcal/mol

Physical Properties
Molecular Weight: 400.703 g/mol	logS: -6.95258	SlogP: 6.6985	Reactive groups: 0

Topological Properties
Globularity: 0.0284292	Sterimol/B1: 2.32196	Sterimol/B2: 3.60447	Sterimol/B3: 4.22423
Sterimol/B4: 4.45979	Sterimol/L: 23.1011

Surface and Volume Properties
Accessible surface: 649.836	Positive charged surface: 283.16	Negative charged surface: 366.675	Volume: 341.625
Hydrophobic surface: 624.067	Hydrophilic surface: 25.769

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.