MMsINC Database Search


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

MMsINC code: MMs03062435

Type: Neutral
Formula: C₁₁H₁₄IN

SMILES:

Ic1ccccc1C1NCCC1C

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/t8-,11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.8856 kcal/mol

Physical Properties
Molecular Weight: 287.144 g/mol	logS: -2.87105	SlogP: 3.0572	Reactive groups: 0

Topological Properties
Globularity: 0.134357	Sterimol/B1: 2.80751	Sterimol/B2: 3.51324	Sterimol/B3: 3.65003
Sterimol/B4: 5.68163	Sterimol/L: 10.9387

Surface and Volume Properties
Accessible surface: 400.483	Positive charged surface: 230.401	Negative charged surface: 170.082	Volume: 210.25
Hydrophobic surface: 358.545	Hydrophilic surface: 41.938

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

Ions/Tautomers related molecules

MMs03062436
PUBCHEM-ZINC03733668