MMsINC Database Search


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

MMsINC code: MMs01030491

Type: Neutral
Formula: C₂₀H₂₆N₂O₂

SMILES:

OC(=O)c1n(c2c(cccc2)c1CNCCC=1CCCCC=1)CC

InChI:

InChI=1/C20H26N2O2/c1-2-22-18-11-7-6-10-16(18)17(19(22)20(23)24)14-21-13-12-15-8-4-3-5-9-15/h6-8,10-11,21H,2-5,9,12-14H2,1H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3101 kcal/mol

Physical Properties
Molecular Weight: 326.44 g/mol	logS: -3.72617	SlogP: 4.8723	Reactive groups: 0

Topological Properties
Globularity: 0.0320249	Sterimol/B1: 2.63702	Sterimol/B2: 3.60987	Sterimol/B3: 3.82111
Sterimol/B4: 7.82606	Sterimol/L: 17.62

Surface and Volume Properties
Accessible surface: 617.687	Positive charged surface: 433.833	Negative charged surface: 178.721	Volume: 339.875
Hydrophobic surface: 488.695	Hydrophilic surface: 128.992

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.