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CHEMBRIDGE-ZINC02968251

MMsINC code: MMs00743961

Type: Ionized
Formula: C₂₇H₃₅Br₂N₂O+

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)C[NH+](C1CCCCC1)C1CCCCC1

InChI:

InChI=1/C27H34Br2N2O/c28-19-11-13-26-24(15-19)25-16-20(29)12-14-27(25)31(26)18-23(32)17-30(21-7-3-1-4-8-21)22-9-5-2-6-10-22/h11-16,21-23,32H,1-10,17-18H2/p+1/t23-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.0166 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 563.398 g/mol	logS: -8.20949	SlogP: 6.4971	Reactive groups: 0

Topological Properties
Globularity: 0.139784	Sterimol/B1: 2.097	Sterimol/B2: 4.25825	Sterimol/B3: 6.59849
Sterimol/B4: 8.83261	Sterimol/L: 17.2655

Surface and Volume Properties
Accessible surface: 783.002	Positive charged surface: 439.242	Negative charged surface: 332.357	Volume: 490
Hydrophobic surface: 764.437	Hydrophilic surface: 18.565

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 0	Violations of Lipinski's rule: 2	Oprea's lead like rule: 0

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Parent related molecule:

MMs00743960
CHEMBRIDGE-ZINC02968251