MMsINC Database Search


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MMsINC code: MMs02330858

Type: Ionized
Formula: C₂₀H₂₃BrNO+

SMILES:

BrC(C([NH+]1CCCCC1)c1ccccc1)C(=O)c1ccccc1

InChI:

InChI=1/C20H22BrNO/c21-18(20(23)17-12-6-2-7-13-17)19(16-10-4-1-5-11-16)22-14-8-3-9-15-22/h1-2,4-7,10-13,18-19H,3,8-9,14-15H2/p+1/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.4306 kcal/mol

Physical Properties
Molecular Weight: 373.314 g/mol	logS: -5.17887	SlogP: 3.9583	Reactive groups: 0

Topological Properties
Globularity: 0.154886	Sterimol/B1: 2.14466	Sterimol/B2: 3.86686	Sterimol/B3: 4.05566
Sterimol/B4: 9.12488	Sterimol/L: 14.8068

Surface and Volume Properties
Accessible surface: 578.218	Positive charged surface: 344.362	Negative charged surface: 233.856	Volume: 344.625
Hydrophobic surface: 496.316	Hydrophilic surface: 81.902

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

search links for this molecule:

Parent related molecule:

MMs02330857
NCID-ZINC01701281