MMsINC Database Search


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

MMsINC code: MMs02353426

Type: Ionized
Formula: C₂₀H₃₀NO₃+

SMILES:

O1CCCC(C(OCC[NH+](C(C)C)C(C)C)=O)=C1c1ccccc1

InChI:

InChI=1/C20H29NO3/c1-15(2)21(16(3)4)12-14-24-20(22)18-11-8-13-23-19(18)17-9-6-5-7-10-17/h5-7,9-10,15-16H,8,11-14H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.9566 kcal/mol

Physical Properties
Molecular Weight: 332.464 g/mol	logS: -3.7833	SlogP: 2.453	Reactive groups: 0

Topological Properties
Globularity: 0.262726	Sterimol/B1: 2.75453	Sterimol/B2: 3.19809	Sterimol/B3: 6.04014
Sterimol/B4: 7.65034	Sterimol/L: 13.5247

Surface and Volume Properties
Accessible surface: 573.479	Positive charged surface: 424.991	Negative charged surface: 148.487	Volume: 356.75
Hydrophobic surface: 482.105	Hydrophilic surface: 91.374

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs02353425
NCID-ZINC01730543