MMsINC Database Search


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

MMsINC code: MMs01889278

Type: Ionized
Formula: C₁₆H₂₈N₄+2

SMILES:

[NH+]1(CCN(CC1)C)C1CC[NH+](CC1)Cc1ncccc1

InChI:

InChI=1/C16H26N4/c1-18-10-12-20(13-11-18)16-5-8-19(9-6-16)14-15-4-2-3-7-17-15/h2-4,7,16H,5-6,8-14H2,1H3/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.8859 kcal/mol

Physical Properties
Molecular Weight: 276.428 g/mol	logS: -0.59933	SlogP: -1.2744	Reactive groups: 0

Topological Properties
Globularity: 0.0554194	Sterimol/B1: 3.20729	Sterimol/B2: 3.36882	Sterimol/B3: 3.79077
Sterimol/B4: 5.19206	Sterimol/L: 17.2467

Surface and Volume Properties
Accessible surface: 547.068	Positive charged surface: 476.697	Negative charged surface: 70.3716	Volume: 304.375
Hydrophobic surface: 499.467	Hydrophilic surface: 47.601

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs01889276
IBS-ZINC04712189