MMsINC Database Search


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MMsINC code: MMs00720154

Type: Ionized
Formula: C₁₄H₂₃BrNO+

SMILES:

Brc1ccc(OCCCC[NH2+]C(CC)C)cc1

InChI:

InChI=1/C14H22BrNO/c1-3-12(2)16-10-4-5-11-17-14-8-6-13(15)7-9-14/h6-9,12,16H,3-5,10-11H2,1-2H3/p+1/t12-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.8734 kcal/mol

Physical Properties
Molecular Weight: 301.248 g/mol	logS: -3.52793	SlogP: 2.97	Reactive groups: 0

Topological Properties
Globularity: 0.0302439	Sterimol/B1: 2.13523	Sterimol/B2: 2.53782	Sterimol/B3: 4.04229
Sterimol/B4: 5.81558	Sterimol/L: 18.9007

Surface and Volume Properties
Accessible surface: 565.08	Positive charged surface: 354.198	Negative charged surface: 210.881	Volume: 285
Hydrophobic surface: 503.509	Hydrophilic surface: 61.571

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

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Parent related molecule:

MMs00720153
CHEMBRIDGE-ZINC02823726