MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs03024890

Type: Ionized
Formula: C₁₁H₁₇BrN+

SMILES:

BrC(C[NH2+]CCC)c1ccccc1

InChI:

InChI=1/C11H16BrN/c1-2-8-13-9-11(12)10-6-4-3-5-7-10/h3-7,11,13H,2,8-9H2,1H3/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9878 kcal/mol

Physical Properties
Molecular Weight: 243.168 g/mol	logS: -2.7235	SlogP: 2.1915	Reactive groups: 0

Topological Properties
Globularity: 0.0513042	Sterimol/B1: 2.57778	Sterimol/B2: 3.53998	Sterimol/B3: 4.16002
Sterimol/B4: 5.16045	Sterimol/L: 15.0362

Surface and Volume Properties
Accessible surface: 456.781	Positive charged surface: 272.348	Negative charged surface: 184.432	Volume: 223.75
Hydrophobic surface: 338.14	Hydrophilic surface: 118.641

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

search links for this molecule:

Parent related molecule:

MMs03024889
PUBCHEM-ZINC03622976