MMsINC Database Search


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

MMsINC code: MMs02578791

Type: Neutral
Formula: C₂₀H₂₂NO₂+

SMILES:

[o+]1c2c(cc(OC)cc2)c(N(CC)CC)cc1-c1ccccc1

InChI:

InChI=1/C20H22NO2/c1-4-21(5-2)18-14-20(15-9-7-6-8-10-15)23-19-12-11-16(22-3)13-17(18)19/h6-14H,4-5H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=143.18 kcal/mol

Physical Properties
Molecular Weight: 308.401 g/mol	logS: -6.13185	SlogP: 5.2357	Reactive groups: 0

Topological Properties
Globularity: 0.148628	Sterimol/B1: 2.36602	Sterimol/B2: 3.15307	Sterimol/B3: 7.26773
Sterimol/B4: 7.44263	Sterimol/L: 16.1238

Surface and Volume Properties
Accessible surface: 568.503	Positive charged surface: 384.684	Negative charged surface: 178.24	Volume: 319.75
Hydrophobic surface: 490.433	Hydrophilic surface: 78.07

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: 1	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.