MMsINC Database Search


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

MMsINC code: MMs00424775

Type: Neutral
Formula: C₁₁H₁₆N+

SMILES:

[NH2+](CC1CC1)Cc1ccccc1

InChI:

InChI=1/C11H15N/c1-2-4-10(5-3-1)8-12-9-11-6-7-11/h1-5,11-12H,6-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.4301 kcal/mol

Physical Properties
Molecular Weight: 162.256 g/mol	logS: -1.7297	SlogP: 1.4264	Reactive groups: 0

Topological Properties
Globularity: 0.0881273	Sterimol/B1: 2.71436	Sterimol/B2: 3.4698	Sterimol/B3: 4.03459
Sterimol/B4: 4.12442	Sterimol/L: 13.4788

Surface and Volume Properties
Accessible surface: 413.038	Positive charged surface: 285.543	Negative charged surface: 127.494	Volume: 188.25
Hydrophobic surface: 345.748	Hydrophilic surface: 67.29

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

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

MMs00424776
ASINEX-ZINC04992648