MMsINC Database Search


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

MMsINC code: MMs02334065

Type: Neutral
Formula: C₁₆H₂₆N₂+2

SMILES:

[NH2+]1CCC2(CC[NH+](CC2)Cc2ccccc2)CC1

InChI:

InChI=1/C16H24N2/c1-2-4-15(5-3-1)14-18-12-8-16(9-13-18)6-10-17-11-7-16/h1-5,17H,6-14H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.1512 kcal/mol

Physical Properties
Molecular Weight: 246.398 g/mol	logS: -2.03014	SlogP: 0.4753	Reactive groups: 0

Topological Properties
Globularity: 0.114833	Sterimol/B1: 2.842	Sterimol/B2: 3.45633	Sterimol/B3: 4.11893
Sterimol/B4: 4.94361	Sterimol/L: 15.1523

Surface and Volume Properties
Accessible surface: 497.183	Positive charged surface: 401.927	Negative charged surface: 95.2559	Volume: 278.375
Hydrophobic surface: 421.911	Hydrophilic surface: 75.272

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:

Ions/Tautomers related molecules

MMs02334066
NCID-ZINC01705552