MMsINC Database Search


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

MMsINC code: MMs01777713

Type: Ionized
Formula: C₁₆H₂₆N₃+

SMILES:

[NH+](CC\N=C/1\Nc2c(CCC\1)cccc2)(CC)CC

InChI:

InChI=1/C16H25N3/c1-3-19(4-2)13-12-17-16-11-7-9-14-8-5-6-10-15(14)18-16/h5-6,8,10H,3-4,7,9,11-13H2,1-2H3,(H,17,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.1737 kcal/mol

Physical Properties
Molecular Weight: 260.405 g/mol	logS: -2.47722	SlogP: 1.75797	Reactive groups: 0

Topological Properties
Globularity: 0.0487281	Sterimol/B1: 2.6687	Sterimol/B2: 3.01986	Sterimol/B3: 4.10688
Sterimol/B4: 6.22302	Sterimol/L: 16.4949

Surface and Volume Properties
Accessible surface: 555.274	Positive charged surface: 414.474	Negative charged surface: 140.799	Volume: 294
Hydrophobic surface: 466.034	Hydrophilic surface: 89.24

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

Parent related molecule:

MMs01777711
IBS-ZINC01827132