MMsINC Database Search


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MMsINC code: MMs00659347

Type: Ionized
Formula: C₁₈H₂₀BrClN₃O+

SMILES:

Brc1cc(C(=O)Nc2ccccc2N2CC[NH+](CC2)C)c(Cl)cc1

InChI:

InChI=1/C18H19BrClN3O/c1-22-8-10-23(11-9-22)17-5-3-2-4-16(17)21-18(24)14-12-13(19)6-7-15(14)20/h2-7,12H,8-11H2,1H3,(H,21,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.365 kcal/mol

Physical Properties
Molecular Weight: 409.735 g/mol	logS: -5.1293	SlogP: 2.6895	Reactive groups: 0

Topological Properties
Globularity: 0.180656	Sterimol/B1: 2.26738	Sterimol/B2: 4.29425	Sterimol/B3: 5.24909
Sterimol/B4: 9.65656	Sterimol/L: 14.1967

Surface and Volume Properties
Accessible surface: 589.355	Positive charged surface: 325.04	Negative charged surface: 264.315	Volume: 351.625
Hydrophobic surface: 511.174	Hydrophilic surface: 78.181

Pharmacophoric Properties
Hydrogen bond donors: 1	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

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Parent related molecule:

MMs00659346
CHEMBRIDGE-ZINC01078261