MMsINC Database Search


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MMsINC code: MMs00142800

Type: Ionized
Formula: C₁₈H₂₁Br₂N₂O₂+

SMILES:

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

InChI:

InChI=1/C18H20Br2N2O2/c1-21(6-7-23)10-14(24)11-22-17-4-2-12(19)8-15(17)16-9-13(20)3-5-18(16)22/h2-5,8-9,14,23-24H,6-7,10-11H2,1H3/p+1/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.5751 kcal/mol

Physical Properties
Molecular Weight: 457.186 g/mol	logS: -5.06467	SlogP: 2.4538	Reactive groups: 0

Topological Properties
Globularity: 0.112036	Sterimol/B1: 2.76364	Sterimol/B2: 4.99723	Sterimol/B3: 5.37124
Sterimol/B4: 7.61612	Sterimol/L: 15.3359

Surface and Volume Properties
Accessible surface: 637.984	Positive charged surface: 332.402	Negative charged surface: 294.982	Volume: 365.125
Hydrophobic surface: 542.152	Hydrophilic surface: 95.832

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00142799
ASINEX-ZINC00626509