MMsINC Database Search


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

MMsINC code: MMs03533220

Type: Neutral
Formula: C₂₀H₂₅N₂O+

SMILES:

OC(C)c1[n+](c2c([nH]1)cccc2)Cc1ccc(cc1)C(CC)C

InChI:

InChI=1/C20H24N2O/c1-4-14(2)17-11-9-16(10-12-17)13-22-19-8-6-5-7-18(19)21-20(22)15(3)23/h5-12,14-15,23H,4,13H2,1-3H3/p+1/t14-,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2541 kcal/mol

Physical Properties
Molecular Weight: 309.433 g/mol	logS: -5.39173	SlogP: 4.4324	Reactive groups: 0

Topological Properties
Globularity: 0.101431	Sterimol/B1: 3.90158	Sterimol/B2: 3.94042	Sterimol/B3: 5.62812
Sterimol/B4: 6.00627	Sterimol/L: 15.0344

Surface and Volume Properties
Accessible surface: 577.483	Positive charged surface: 373.209	Negative charged surface: 204.274	Volume: 329
Hydrophobic surface: 429.308	Hydrophilic surface: 148.175

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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:

Ions/Tautomers related molecules: no related molecules available.