MMsINC Database Search


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

MMsINC code: MMs00142783

Type: Neutral
Formula: C₁₉H₂₂Br₂N₂O

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)CN(CC)CC

InChI:

InChI=1/C19H22Br2N2O/c1-3-22(4-2)11-15(24)12-23-18-7-5-13(20)9-16(18)17-10-14(21)6-8-19(17)23/h5-10,15,24H,3-4,11-12H2,1-2H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.545 kcal/mol

Physical Properties
Molecular Weight: 454.206 g/mol	logS: -5.94602	SlogP: 5.2886	Reactive groups: 0

Topological Properties
Globularity: 0.0623609	Sterimol/B1: 2.31834	Sterimol/B2: 4.38909	Sterimol/B3: 4.88898
Sterimol/B4: 8.03858	Sterimol/L: 16.0462

Surface and Volume Properties
Accessible surface: 631.544	Positive charged surface: 291.043	Negative charged surface: 329.097	Volume: 368.25
Hydrophobic surface: 562.83	Hydrophilic surface: 68.714

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs00142784
ASINEX-ZINC00626492