MMsINC Database Search


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

MMsINC code: MMs01263408

Type: Ionized
Formula: C₂₃H₂₉N₂O+

SMILES:

O=C(N1CCc2c(C1)cccc2)C[NH+]1CCC(CC1)Cc1ccccc1

InChI:

InChI=1/C23H28N2O/c26-23(25-15-12-21-8-4-5-9-22(21)17-25)18-24-13-10-20(11-14-24)16-19-6-2-1-3-7-19/h1-9,20H,10-18H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7416 kcal/mol

Physical Properties
Molecular Weight: 349.498 g/mol	logS: -4.25392	SlogP: 2.37524	Reactive groups: 0

Topological Properties
Globularity: 0.0892625	Sterimol/B1: 2.39569	Sterimol/B2: 4.15149	Sterimol/B3: 4.82102
Sterimol/B4: 7.38192	Sterimol/L: 18.2511

Surface and Volume Properties
Accessible surface: 658.069	Positive charged surface: 463.82	Negative charged surface: 194.249	Volume: 376.625
Hydrophobic surface: 610.505	Hydrophilic surface: 47.564

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01263407
ENAMINE-ZINC02632782