MMsINC Database Search


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

MMsINC code: MMs02276839

Type: Neutral
Formula: C₂₀H₂₁N₂O+

SMILES:

O(CC)c1cc2c3c([nH]c2cc1)c(c1c(c[n+](cc1)C)c3C)C

InChI:

InChI=1/C20H20N2O/c1-5-23-14-6-7-18-16(10-14)19-12(2)17-11-22(4)9-8-15(17)13(3)20(19)21-18/h6-11H,5H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7021 kcal/mol

Physical Properties
Molecular Weight: 305.401 g/mol	logS: -5.0228	SlogP: 4.67354	Reactive groups: 0

Topological Properties
Globularity: 0.0104818	Sterimol/B1: 2.37472	Sterimol/B2: 2.51384	Sterimol/B3: 3.13076
Sterimol/B4: 7.10435	Sterimol/L: 17.4361

Surface and Volume Properties
Accessible surface: 560.32	Positive charged surface: 386.22	Negative charged surface: 152.79	Volume: 311
Hydrophobic surface: 461.434	Hydrophilic surface: 98.886

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

Ions/Tautomers related molecules: no related molecules available.