MMsINC Database Search


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

MMsINC code: MMs00719163

Type: Ionized
Formula: C₂₀H₂₆NO₃+

SMILES:

O(CCCC[NH+](Cc1ccccc1)C)c1ccc(cc1)C(OC)=O

InChI:

InChI=1/C20H25NO3/c1-21(16-17-8-4-3-5-9-17)14-6-7-15-24-19-12-10-18(11-13-19)20(22)23-2/h3-5,8-13H,6-7,14-16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.267 kcal/mol

Physical Properties
Molecular Weight: 328.432 g/mol	logS: -3.86193	SlogP: 2.6135	Reactive groups: 0

Topological Properties
Globularity: 0.0283724	Sterimol/B1: 2.0747	Sterimol/B2: 4.32845	Sterimol/B3: 4.34945
Sterimol/B4: 5.38677	Sterimol/L: 22.0773

Surface and Volume Properties
Accessible surface: 666.631	Positive charged surface: 483.391	Negative charged surface: 183.24	Volume: 348.75
Hydrophobic surface: 588.672	Hydrophilic surface: 77.959

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:

MMs00719162
CHEMBRIDGE-ZINC02822260