MMsINC Database Search


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

MMsINC code: MMs00417938

Type: Ionized
Formula: C₂₀H₂₉N₂O₃+

SMILES:

O1CCOc2c1cc(cc2)C(=O)CN1CC[NH+](CC1)C1CCCCC1

InChI:

InChI=1/C20H28N2O3/c23-18(16-6-7-19-20(14-16)25-13-12-24-19)15-21-8-10-22(11-9-21)17-4-2-1-3-5-17/h6-7,14,17H,1-5,8-13,15H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.919 kcal/mol

Physical Properties
Molecular Weight: 345.463 g/mol	logS: -3.33076	SlogP: 1.1737	Reactive groups: 0

Topological Properties
Globularity: 0.0436859	Sterimol/B1: 3.0326	Sterimol/B2: 3.6723	Sterimol/B3: 3.79064
Sterimol/B4: 5.78554	Sterimol/L: 19.9611

Surface and Volume Properties
Accessible surface: 625.404	Positive charged surface: 502.857	Negative charged surface: 122.548	Volume: 352.375
Hydrophobic surface: 555.792	Hydrophilic surface: 69.612

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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:

MMs00417937
ASINEX-ZINC04968912