MMsINC Database Search


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

MMsINC code: MMs02247177

Type: Neutral
Formula: C₂₀H₂₆N₂O₄

SMILES:

O(C)c1cccc(CN2CCCN(C2)Cc2cccc(OC)c2O)c1O

InChI:

InChI=1/C20H26N2O4/c1-25-17-8-3-6-15(19(17)23)12-21-10-5-11-22(14-21)13-16-7-4-9-18(26-2)20(16)24/h3-4,6-9,23-24H,5,10-14H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.6253 kcal/mol

Physical Properties
Molecular Weight: 358.438 g/mol	logS: -2.35509	SlogP: 3.3132	Reactive groups: 0

Topological Properties
Globularity: 0.09496	Sterimol/B1: 2.52827	Sterimol/B2: 3.6153	Sterimol/B3: 4.81765
Sterimol/B4: 6.79192	Sterimol/L: 18.37

Surface and Volume Properties
Accessible surface: 634.719	Positive charged surface: 492.661	Negative charged surface: 142.058	Volume: 352
Hydrophobic surface: 532.785	Hydrophilic surface: 101.934

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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.