MMsINC Database Search


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

MMsINC code: MMs03236323

Type: Neutral
Formula: C₂₀H₂₄N₂O₂

SMILES:

O=C(NC(NC(=O)c1ccccc1)CCCCC)c1ccccc1

InChI:

InChI=1/C20H24N2O2/c1-2-3-6-15-18(21-19(23)16-11-7-4-8-12-16)22-20(24)17-13-9-5-10-14-17/h4-5,7-14,18H,2-3,6,15H2,1H3,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2114 kcal/mol

Physical Properties
Molecular Weight: 324.424 g/mol	logS: -5.42685	SlogP: 3.7528	Reactive groups: 0

Topological Properties
Globularity: 0.108991	Sterimol/B1: 2.43857	Sterimol/B2: 3.8307	Sterimol/B3: 3.91444
Sterimol/B4: 11.4755	Sterimol/L: 16.9087

Surface and Volume Properties
Accessible surface: 644.007	Positive charged surface: 394.976	Negative charged surface: 249.031	Volume: 337.875
Hydrophobic surface: 558.526	Hydrophilic surface: 85.481

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