MMsINC Database Search


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MMsINC code: MMs03061433

Type: Ionized
Formula: C₁₀H₁₃IN+

SMILES:

Ic1ccccc1C1[NH2+]CCC1

InChI:

InChI=1/C10H12IN/c11-9-5-2-1-4-8(9)10-6-3-7-12-10/h1-2,4-5,10,12H,3,6-7H2/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7692 kcal/mol

Physical Properties
Molecular Weight: 274.125 g/mol	logS: -2.64489	SlogP: 1.785	Reactive groups: 0

Topological Properties
Globularity: 0.0944672	Sterimol/B1: 2.4579	Sterimol/B2: 2.93357	Sterimol/B3: 3.48436
Sterimol/B4: 6.78718	Sterimol/L: 11.3146

Surface and Volume Properties
Accessible surface: 393.641	Positive charged surface: 230	Negative charged surface: 163.641	Volume: 200.25
Hydrophobic surface: 358.059	Hydrophilic surface: 35.582

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:

MMs03061432
PUBCHEM-ZINC03732251