MMsINC Database Search


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

MMsINC code: MMs00260519

Type: Ionized
Formula: C₂₀H₂₅N₂O+

SMILES:

OC(Cn1c2c(c3c1cccc3)cccc2)C[NH+]1CCCCC1

InChI:

InChI=1/C20H24N2O/c23-16(14-21-12-6-1-7-13-21)15-22-19-10-4-2-8-17(19)18-9-3-5-11-20(18)22/h2-5,8-11,16,23H,1,6-7,12-15H2/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6169 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -3.84058	SlogP: 2.4906	Reactive groups: 0

Topological Properties
Globularity: 0.0933704	Sterimol/B1: 3.02159	Sterimol/B2: 3.27423	Sterimol/B3: 4.24455
Sterimol/B4: 8.93568	Sterimol/L: 14.7573

Surface and Volume Properties
Accessible surface: 572.264	Positive charged surface: 395.458	Negative charged surface: 166.97	Volume: 327.125
Hydrophobic surface: 534.716	Hydrophilic surface: 37.548

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

MMs00260518
ASINEX-ZINC02013849