MMsINC Database Search


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

MMsINC code: MMs02415364

Type: Neutral
Formula: C₂₂H₄₄N+

SMILES:

[NH+](CC(CCCC)CC)(CC(CCCC)CC)C1CCCC=C1

InChI:

InChI=1/C22H43N/c1-5-9-14-20(7-3)18-23(22-16-12-11-13-17-22)19-21(8-4)15-10-6-2/h12,16,20-22H,5-11,13-15,17-19H2,1-4H3/p+1/t20-,21-,22-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.8757 kcal/mol

Physical Properties
Molecular Weight: 322.601 g/mol	logS: -6.30087	SlogP: 5.4128	Reactive groups: 0

Topological Properties
Globularity: 0.141181	Sterimol/B1: 3.85003	Sterimol/B2: 4.02343	Sterimol/B3: 4.78513
Sterimol/B4: 9.93323	Sterimol/L: 17.3034

Surface and Volume Properties
Accessible surface: 681.09	Positive charged surface: 533.807	Negative charged surface: 147.284	Volume: 402
Hydrophobic surface: 578.304	Hydrophilic surface: 102.786

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 0

search links for this molecule:

Ions/Tautomers related molecules

MMs02415365
NCID-ZINC04901015