MMsINC Database Search


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

MMsINC code: MMs00233747

Type: Neutral
Formula: C₁₈H₂₆N₂O₄

SMILES:

O(C)c1ccc(CN2CCNC(=O)C2CC(OCC)=O)c(C)c1C

InChI:

InChI=1/C18H26N2O4/c1-5-24-17(21)10-15-18(22)19-8-9-20(15)11-14-6-7-16(23-4)13(3)12(14)2/h6-7,15H,5,8-11H2,1-4H3,(H,19,22)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.449 kcal/mol

Physical Properties
Molecular Weight: 334.416 g/mol	logS: -2.87981	SlogP: 1.83204	Reactive groups: 1

Topological Properties
Globularity: 0.123262	Sterimol/B1: 2.21814	Sterimol/B2: 3.64459	Sterimol/B3: 3.92762
Sterimol/B4: 8.48099	Sterimol/L: 15.5431

Surface and Volume Properties
Accessible surface: 572.985	Positive charged surface: 438.632	Negative charged surface: 134.353	Volume: 329.625
Hydrophobic surface: 461.477	Hydrophilic surface: 111.508

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00233748
ASINEX-ZINC01236675