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NCID-ZINC05105225

MMsINC code: MMs02441539

Type: Ionized
Formula: C₂₁H₂₃BrNO+

SMILES:

Brc1ccccc1C(=O)C1[NH+](C1c1ccccc1)C1CCCCC1

InChI:

InChI=1/C21H22BrNO/c22-18-14-8-7-13-17(18)21(24)20-19(15-9-3-1-4-10-15)23(20)16-11-5-2-6-12-16/h1,3-4,7-10,13-14,16,19-20H,2,5-6,11-12H2/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)=83.1462 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: 0.143386	Sterimol/B1: 2.23483	Sterimol/B2: 2.89329	Sterimol/B3: 4.98925
Sterimol/B4: 9.70025	Sterimol/L: 14.011

Surface and Volume Properties
Accessible surface: 577.813	Positive charged surface: 343.497	Negative charged surface: 234.316	Volume: 355.125
Hydrophobic surface: 552.894	Hydrophilic surface: 24.919

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:

MMs02441538
NCID-ZINC05105225