MMsINC Database Search


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MMsINC code: MMs01504694

Type: Ionized
Formula: C₁₈H₂₀BrClN₃O+

SMILES:

Brc1ccc(cc1)C(=O)Nc1cc(Cl)ccc1N1CC[NH+](CC1)C

InChI:

InChI=1/C18H19BrClN3O/c1-22-8-10-23(11-9-22)17-7-6-15(20)12-16(17)21-18(24)13-2-4-14(19)5-3-13/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)=111.923 kcal/mol

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

Topological Properties
Globularity: 0.125046	Sterimol/B1: 2.21031	Sterimol/B2: 3.50439	Sterimol/B3: 3.60197
Sterimol/B4: 11.6218	Sterimol/L: 15.318

Surface and Volume Properties
Accessible surface: 602.287	Positive charged surface: 331.455	Negative charged surface: 270.833	Volume: 351.75
Hydrophobic surface: 516.773	Hydrophilic surface: 85.514

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

search links for this molecule:

Parent related molecule:

MMs01504693
ENAMINE-ZINC03552991