MMsINC Database Search


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MMsINC code: MMs01392851

Type: Ionized
Formula: C₁₅H₂₁BrNO+

SMILES:

Brc1ccccc1C(=O)C[NH+]1CC(CC(C1)C)C

InChI:

InChI=1/C15H20BrNO/c1-11-7-12(2)9-17(8-11)10-15(18)13-5-3-4-6-14(13)16/h3-6,11-12H,7-10H2,1-2H3/p+1/t11-,12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.471 kcal/mol

Physical Properties
Molecular Weight: 311.243 g/mol	logS: -3.81137	SlogP: 2.1926	Reactive groups: 0

Topological Properties
Globularity: 0.0655065	Sterimol/B1: 2.18901	Sterimol/B2: 3.26372	Sterimol/B3: 3.59658
Sterimol/B4: 7.36449	Sterimol/L: 14.9152

Surface and Volume Properties
Accessible surface: 513.568	Positive charged surface: 314.955	Negative charged surface: 198.614	Volume: 284
Hydrophobic surface: 434.55	Hydrophilic surface: 79.018

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:

MMs01392850
ENAMINE-ZINC03356248