MMsINC Database Search


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MMsINC code: MMs03024875

Type: Ionized
Formula: C₁₀H₁₅BrN+

SMILES:

BrC(C[NH2+]CC)c1ccccc1

InChI:

InChI=1/C10H14BrN/c1-2-12-8-10(11)9-6-4-3-5-7-9/h3-7,10,12H,2,8H2,1H3/p+1/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.2667 kcal/mol

Physical Properties
Molecular Weight: 229.141 g/mol	logS: -2.52173	SlogP: 1.8014	Reactive groups: 0

Topological Properties
Globularity: 0.0587993	Sterimol/B1: 2.9391	Sterimol/B2: 3.73826	Sterimol/B3: 3.92575
Sterimol/B4: 4.8605	Sterimol/L: 13.7738

Surface and Volume Properties
Accessible surface: 423.162	Positive charged surface: 247.058	Negative charged surface: 176.104	Volume: 206
Hydrophobic surface: 301.81	Hydrophilic surface: 121.352

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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:

MMs03024874
PUBCHEM-ZINC03622964