MMsINC Database Search


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MMsINC code: MMs02230155

Type: Ionized
Formula: C₁₇H₁₇Br₂N₂O+

SMILES:

Brc1cc(Br)cc(C[NH+](Cc2c3c([nH]c2)cccc3)C)c1O

InChI:

InChI=1/C17H16Br2N2O/c1-21(9-11-6-13(18)7-15(19)17(11)22)10-12-8-20-16-5-3-2-4-14(12)16/h2-8,20,22H,9-10H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9182 kcal/mol

Physical Properties
Molecular Weight: 425.144 g/mol	logS: -5.10857	SlogP: 4.1462	Reactive groups: 0

Topological Properties
Globularity: 0.0781116	Sterimol/B1: 2.77759	Sterimol/B2: 2.96183	Sterimol/B3: 4.42429
Sterimol/B4: 8.09786	Sterimol/L: 15.7693

Surface and Volume Properties
Accessible surface: 580.152	Positive charged surface: 270.327	Negative charged surface: 305.455	Volume: 333.125
Hydrophobic surface: 483.984	Hydrophilic surface: 96.168

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

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:

MMs02230154
NCID-ZINC01569519