MMsINC Database Search


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MMsINC code: MMs00142804

Type: Ionized
Formula: C₁₉H₂₁Br₂N₂O₂+

SMILES:

Brc1cc2c3cc(Br)ccc3n(c2cc1)CC(O)C[NH+]1CCOCC1

InChI:

InChI=1/C19H20Br2N2O2/c20-13-1-3-18-16(9-13)17-10-14(21)2-4-19(17)23(18)12-15(24)11-22-5-7-25-8-6-22/h1-4,9-10,15,24H,5-8,11-12H2/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.8386 kcal/mol

Physical Properties
Molecular Weight: 469.197 g/mol	logS: -5.55869	SlogP: 2.8619	Reactive groups: 0

Topological Properties
Globularity: 0.0922343	Sterimol/B1: 2.99288	Sterimol/B2: 3.67047	Sterimol/B3: 3.93339
Sterimol/B4: 10.0093	Sterimol/L: 15.4693

Surface and Volume Properties
Accessible surface: 643.658	Positive charged surface: 333.259	Negative charged surface: 299.917	Volume: 370
Hydrophobic surface: 589.069	Hydrophilic surface: 54.589

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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

search links for this molecule:

Parent related molecule:

MMs00142803
ASINEX-ZINC00626514