MMsINC Database Search


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

MMsINC code: MMs00001563

Type: Neutral
Formula: C₁₁H₁₅IN+

SMILES:

Ic1ccccc1C1[NH2+]CCCC1

InChI:

InChI=1/C11H14IN/c12-10-6-2-1-5-9(10)11-7-3-4-8-13-11/h1-2,5-6,11,13H,3-4,7-8H2/p+1/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.0785 kcal/mol

Physical Properties
Molecular Weight: 288.152 g/mol	logS: -2.84666	SlogP: 2.1751	Reactive groups: 0

Topological Properties
Globularity: 0.102338	Sterimol/B1: 2.4187	Sterimol/B2: 2.47411	Sterimol/B3: 3.93397
Sterimol/B4: 6.63365	Sterimol/L: 12.2494

Surface and Volume Properties
Accessible surface: 412.997	Positive charged surface: 245.469	Negative charged surface: 167.528	Volume: 214.875
Hydrophobic surface: 384.458	Hydrophilic surface: 28.539

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:

Ions/Tautomers related molecules

MMs00001564
ACDBLOCKS-ZINC03734450