MMsINC Database Search


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

PUBCHEM-ZINC05514426

MMsINC code: MMs03294017

Type: Ionized
Formula: C₂₀H₃₅N₂O₂+

SMILES:

O(CCCC)c1ccccc1C(=O)NC(CCC[NH+](CC)CC)C

InChI:

InChI=1/C20H34N2O2/c1-5-8-16-24-19-14-10-9-13-18(19)20(23)21-17(4)12-11-15-22(6-2)7-3/h9-10,13-14,17H,5-8,11-12,15-16H2,1-4H3,(H,21,23)/p+1/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.3042 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 335.512 g/mol	logS: -3.88426	SlogP: 2.6887	Reactive groups: 0

Topological Properties
Globularity: 0.227642	Sterimol/B1: 3.34134	Sterimol/B2: 5.06214	Sterimol/B3: 6.32958
Sterimol/B4: 8.02824	Sterimol/L: 16.8142

Surface and Volume Properties
Accessible surface: 710.456	Positive charged surface: 535.015	Negative charged surface: 175.441	Volume: 379.5
Hydrophobic surface: 580.063	Hydrophilic surface: 130.393

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs03294016
PUBCHEM-ZINC05514426