MMsINC Database Search


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

MMsINC code: MMs02701484

Type: Neutral
Formula: C₂₁H₂₃N₂O₂+

SMILES:

O(CC[n+]1cc(n2CCCc12)-c1ccc(OC)cc1)c1ccccc1

InChI:

InChI=1/C21H23N2O2/c1-24-18-11-9-17(10-12-18)20-16-22(21-8-5-13-23(20)21)14-15-25-19-6-3-2-4-7-19/h2-4,6-7,9-12,16H,5,8,13-15H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.212 kcal/mol

Physical Properties
Molecular Weight: 335.427 g/mol	logS: -4.26047	SlogP: 4.00917	Reactive groups: 0

Topological Properties
Globularity: 0.0622942	Sterimol/B1: 3.34729	Sterimol/B2: 3.6858	Sterimol/B3: 4.68626
Sterimol/B4: 7.48457	Sterimol/L: 19.8167

Surface and Volume Properties
Accessible surface: 631.31	Positive charged surface: 448.332	Negative charged surface: 182.978	Volume: 343.25
Hydrophobic surface: 575.546	Hydrophilic surface: 55.764

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.