MMsINC Database Search


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MMsINC code: MMs00719771

Type: Ionized
Formula: C₁₃H₂₁BrNO+

SMILES:

Brc1ccccc1OCCC[NH2+]C(CC)C

InChI:

InChI=1/C13H20BrNO/c1-3-11(2)15-9-6-10-16-13-8-5-4-7-12(13)14/h4-5,7-8,11,15H,3,6,9-10H2,1-2H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.9821 kcal/mol

Physical Properties
Molecular Weight: 287.221 g/mol	logS: -3.32616	SlogP: 2.5799	Reactive groups: 0

Topological Properties
Globularity: 0.0382494	Sterimol/B1: 2.52823	Sterimol/B2: 3.53643	Sterimol/B3: 4.2713
Sterimol/B4: 5.60835	Sterimol/L: 16.2778

Surface and Volume Properties
Accessible surface: 530.334	Positive charged surface: 331.25	Negative charged surface: 199.083	Volume: 268.625
Hydrophobic surface: 473.979	Hydrophilic surface: 56.355

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

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:

MMs00719770
CHEMBRIDGE-ZINC02823208