MMsINC Database Search


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MMsINC code: MMs03062438

Type: Ionized
Formula: C₁₁H₁₅IN+

SMILES:

Ic1ccccc1C1[NH2+]CCC1C

InChI:

InChI=1/C11H14IN/c1-8-6-7-13-11(8)9-4-2-3-5-10(9)12/h2-5,8,11,13H,6-7H2,1H3/p+1/t8-,11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.4031 kcal/mol

Physical Properties
Molecular Weight: 288.152 g/mol	logS: -2.84666	SlogP: 2.031	Reactive groups: 0

Topological Properties
Globularity: 0.220228	Sterimol/B1: 2.3484	Sterimol/B2: 4.22914	Sterimol/B3: 5.4152
Sterimol/B4: 5.6586	Sterimol/L: 10.9728

Surface and Volume Properties
Accessible surface: 412.092	Positive charged surface: 235.907	Negative charged surface: 176.185	Volume: 215.25
Hydrophobic surface: 355.686	Hydrophilic surface: 56.406

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 2

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:

MMs03062437
PUBCHEM-ZINC03733669