MMsINC Database Search


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

MMsINC code: MMs00690766

Type: Tautomer
Formula: C₂₀H₃₂N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)C\C=C\c1ccccc1)CC1CCCCC1

InChI:

InChI=1/C20H30N2/c1-3-8-19(9-4-1)12-7-13-21-14-16-22(17-15-21)18-20-10-5-2-6-11-20/h1,3-4,7-9,12,20H,2,5-6,10-11,13-18H2/p+2/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.6089 kcal/mol

Physical Properties
Molecular Weight: 300.49 g/mol	logS: -3.93447	SlogP: 1.0635	Reactive groups: 0

Topological Properties
Globularity: 0.0474528	Sterimol/B1: 2.96193	Sterimol/B2: 3.07986	Sterimol/B3: 4.11255
Sterimol/B4: 4.9801	Sterimol/L: 19.8914

Surface and Volume Properties
Accessible surface: 622.015	Positive charged surface: 490.996	Negative charged surface: 131.02	Volume: 345.25
Hydrophobic surface: 571.154	Hydrophilic surface: 50.861

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:

MMs00690765
CHEMBRIDGE-ZINC01226478