MMsINC Database Search


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

MMsINC code: MMs01149270

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O=C(N(CCc1ccccc1)CCC(=O)NCCCC)c1nccnc1

InChI:

InChI=1/C20H26N4O2/c1-2-3-11-23-19(25)10-15-24(14-9-17-7-5-4-6-8-17)20(26)18-16-21-12-13-22-18/h4-8,12-13,16H,2-3,9-11,14-15H2,1H3,(H,23,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.617 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -1.98972	SlogP: 2.46787	Reactive groups: 0

Topological Properties
Globularity: 0.0351098	Sterimol/B1: 2.15959	Sterimol/B2: 3.68371	Sterimol/B3: 4.07916
Sterimol/B4: 9.44716	Sterimol/L: 19.2936

Surface and Volume Properties
Accessible surface: 667.198	Positive charged surface: 484.792	Negative charged surface: 182.406	Volume: 362.5
Hydrophobic surface: 554.305	Hydrophilic surface: 112.893

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.