MMsINC Database Search


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MMsINC code: MMs01432749

Type: Ionized
Formula: C₁₇H₁₉BrClN₂O+

SMILES:

Brc1cc(C(=O)NCC([NH+](C)C)c2ccccc2)c(Cl)cc1

InChI:

InChI=1/C17H18BrClN2O/c1-21(2)16(12-6-4-3-5-7-12)11-20-17(22)14-10-13(18)8-9-15(14)19/h3-10,16H,11H2,1-2H3,(H,20,22)/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.4236 kcal/mol

Physical Properties
Molecular Weight: 382.709 g/mol	logS: -4.99709	SlogP: 2.8136	Reactive groups: 0

Topological Properties
Globularity: 0.0961604	Sterimol/B1: 2.05752	Sterimol/B2: 3.47838	Sterimol/B3: 6.00835
Sterimol/B4: 6.40938	Sterimol/L: 16.5851

Surface and Volume Properties
Accessible surface: 582.053	Positive charged surface: 308.219	Negative charged surface: 273.834	Volume: 329.625
Hydrophobic surface: 526.485	Hydrophilic surface: 55.568

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: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01432748
ENAMINE-ZINC03422575