MMsINC Database Search


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

MMsINC code: MMs02313187

Type: Tautomer
Formula: C₁₀H₁₈N₂+2

SMILES:

[NH+]([NH3+])(C(Cc1ccccc1)C)C

InChI:

InChI=1/C10H18N2/c1-9(12(2)11)8-10-6-4-3-5-7-10/h3-7,9,12H,8H2,1-2,11H3/q+2/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.979 kcal/mol

Physical Properties
Molecular Weight: 166.268 g/mol	logS: -1.44521	SlogP: -0.71083	Reactive groups: 0

Topological Properties
Globularity: 0.119666	Sterimol/B1: 2.33775	Sterimol/B2: 2.33903	Sterimol/B3: 4.17537
Sterimol/B4: 5.22631	Sterimol/L: 12.0794

Surface and Volume Properties
Accessible surface: 391.82	Positive charged surface: 292.606	Negative charged surface: 99.2146	Volume: 193.875
Hydrophobic surface: 288.858	Hydrophilic surface: 102.962

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

MMs02313186
NCID-ZINC01678402