MMsINC Database Search


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MMsINC code: MMs00057611

Type: Neutral
Formula: C₁₃H₁₅BrN+

SMILES:

BrC1C2CC3[N+](C13)(C2)Cc1ccccc1

InChI:

InChI=1/C13H15BrN/c14-12-10-6-11-13(12)15(11,8-10)7-9-4-2-1-3-5-9/h1-5,10-13H,6-8H2/q+1/t10-,11-,12-,13-,15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.0112 kcal/mol

Physical Properties
Molecular Weight: 265.174 g/mol	logS: -2.9441	SlogP: 3.2375	Reactive groups: 1

Topological Properties
Globularity: 0.203724	Sterimol/B1: 3.08384	Sterimol/B2: 3.75538	Sterimol/B3: 4.12032
Sterimol/B4: 4.41202	Sterimol/L: 12.3318

Surface and Volume Properties
Accessible surface: 431.606	Positive charged surface: 254.526	Negative charged surface: 177.08	Volume: 231.375
Hydrophobic surface: 328.99	Hydrophilic surface: 102.616

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 5

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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Ions/Tautomers related molecules: no related molecules available.