MMsINC Database Search


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MMsINC code: MMs02930403

Type: Ionized
Formula: C₁₈H₁₉BrClN₂O+

SMILES:

Brc1ccccc1C[NH+]1CCN(CC1)C(=O)c1ccc(Cl)cc1

InChI:

InChI=1/C18H18BrClN2O/c19-17-4-2-1-3-15(17)13-21-9-11-22(12-10-21)18(23)14-5-7-16(20)8-6-14/h1-8H,9-13H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.5317 kcal/mol

Physical Properties
Molecular Weight: 394.72 g/mol	logS: -5.03994	SlogP: 2.9098	Reactive groups: 0

Topological Properties
Globularity: 0.0705804	Sterimol/B1: 2.74842	Sterimol/B2: 3.63073	Sterimol/B3: 3.65034
Sterimol/B4: 6.15852	Sterimol/L: 18.6277

Surface and Volume Properties
Accessible surface: 592.613	Positive charged surface: 306.985	Negative charged surface: 285.628	Volume: 337.875
Hydrophobic surface: 546.033	Hydrophilic surface: 46.58

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

MMs02930402
PUBCHEM-ZINC02800659