MMsINC Database Search


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MMsINC code: MMs00733510

Type: Ionized
Formula: C₁₆H₂₅BrNO+

SMILES:

Brc1ccc(OCCCCC[NH+]2CCCCC2)cc1

InChI:

InChI=1/C16H24BrNO/c17-15-7-9-16(10-8-15)19-14-6-2-5-13-18-11-3-1-4-12-18/h7-10H,1-6,11-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3349 kcal/mol

Physical Properties
Molecular Weight: 327.286 g/mol	logS: -3.75861	SlogP: 3.067	Reactive groups: 0

Topological Properties
Globularity: 0.0247699	Sterimol/B1: 2.4732	Sterimol/B2: 2.89963	Sterimol/B3: 3.72066
Sterimol/B4: 5.00145	Sterimol/L: 20.6315

Surface and Volume Properties
Accessible surface: 596.159	Positive charged surface: 403.046	Negative charged surface: 193.114	Volume: 309.75
Hydrophobic surface: 569.774	Hydrophilic surface: 26.385

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

search links for this molecule:

Parent related molecule:

MMs00733509
CHEMBRIDGE-ZINC02880464