MMsINC Database Search


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

MMsINC code: MMs00865796

Type: Neutral
Formula: C₂₂H₂₀BrClN₂O₂

SMILES:

Brc1cc(Cl)c(N2C3=C(C(CC2=O)c2cccnc2)C(=O)CC(C3)(C)C)cc1

InChI:

InChI=1/C22H20BrClN2O2/c1-22(2)10-18-21(19(27)11-22)15(13-4-3-7-25-12-13)9-20(28)26(18)17-6-5-14(23)8-16(17)24/h3-8,12,15H,9-11H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.07 kcal/mol

Physical Properties
Molecular Weight: 459.771 g/mol	logS: -5.83941	SlogP: 5.6612	Reactive groups: 1

Topological Properties
Globularity: 0.244829	Sterimol/B1: 2.52458	Sterimol/B2: 2.70278	Sterimol/B3: 5.89002
Sterimol/B4: 9.77873	Sterimol/L: 14.3236

Surface and Volume Properties
Accessible surface: 611.51	Positive charged surface: 297.16	Negative charged surface: 314.35	Volume: 381.375
Hydrophobic surface: 507.691	Hydrophilic surface: 103.819

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.