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NCID-ZINC05105124

MMsINC code: MMs02441413

Type: Ionized
Formula: C₂₁H₂₃BrNO+

SMILES:

Brc1ccc(cc1)C(=O)C1[NH+](C1c1ccccc1)C1CCCCC1

InChI:

InChI=1/C21H22BrNO/c22-17-13-11-16(12-14-17)21(24)20-19(15-7-3-1-4-8-15)23(20)18-9-5-2-6-10-18/h1,3-4,7-8,11-14,18-20H,2,5-6,9-10H2/p+1/t19-,20-,23-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8604 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.325 g/mol	logS: -6.04156	SlogP: 4.0684	Reactive groups: 1

Topological Properties
Globularity: 0.157489	Sterimol/B1: 2.30058	Sterimol/B2: 2.30714	Sterimol/B3: 5.29573
Sterimol/B4: 9.54429	Sterimol/L: 16.2857

Surface and Volume Properties
Accessible surface: 606.764	Positive charged surface: 346.922	Negative charged surface: 259.842	Volume: 354.25
Hydrophobic surface: 583.403	Hydrophilic surface: 23.361

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

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:

MMs02441412
NCID-ZINC05105124