MMsINC Database Search


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

MMsINC code: MMs00135471

Type: Tautomer
Formula: C₁₆H₂₈N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)C(C)C)Cc1ccc(cc1)CC

InChI:

InChI=1/C16H26N2/c1-4-15-5-7-16(8-6-15)13-17-9-11-18(12-10-17)14(2)3/h5-8,14H,4,9-13H2,1-3H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.5775 kcal/mol

Physical Properties
Molecular Weight: 248.414 g/mol	logS: -2.89784	SlogP: 0.20717	Reactive groups: 0

Topological Properties
Globularity: 0.0640055	Sterimol/B1: 3.38437	Sterimol/B2: 3.9578	Sterimol/B3: 4.1528
Sterimol/B4: 4.71132	Sterimol/L: 17.3782

Surface and Volume Properties
Accessible surface: 535.807	Positive charged surface: 420.281	Negative charged surface: 115.526	Volume: 291.875
Hydrophobic surface: 439.645	Hydrophilic surface: 96.162

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

Parent related molecule:

MMs00135470
ASINEX-ZINC00455051