MMsINC Database Search


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

MMsINC code: MMs01267830

Type: Ionized
Formula: C₂₀H₂₇N₂O₂+

SMILES:

OC(CN1CC[NH+](CC1)C(c1ccccc1)c1ccccc1)CO

InChI:

InChI=1/C20H26N2O2/c23-16-19(24)15-21-11-13-22(14-12-21)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,19-20,23-24H,11-16H2/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.3035 kcal/mol

Physical Properties
Molecular Weight: 327.448 g/mol	logS: -2.64149	SlogP: 0.4252	Reactive groups: 0

Topological Properties
Globularity: 0.108293	Sterimol/B1: 2.43932	Sterimol/B2: 3.54311	Sterimol/B3: 4.20686
Sterimol/B4: 9.50841	Sterimol/L: 15.6116

Surface and Volume Properties
Accessible surface: 603.558	Positive charged surface: 423.617	Negative charged surface: 179.941	Volume: 344.375
Hydrophobic surface: 513.586	Hydrophilic surface: 89.972

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01267829
ENAMINE-ZINC02639110