MMsINC Database Search


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

MMsINC code: MMs00991631

Type: Neutral
Formula: C₂₁H₂₄N₂O₄

SMILES:

O(C(=O)C1CCN(CC1)C(=O)Cn1cccc1C(=O)c1ccccc1)CC

InChI:

InChI=1/C21H24N2O4/c1-2-27-21(26)17-10-13-22(14-11-17)19(24)15-23-12-6-9-18(23)20(25)16-7-4-3-5-8-16/h3-9,12,17H,2,10-11,13-15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1198 kcal/mol

Physical Properties
Molecular Weight: 368.433 g/mol	logS: -3.05866	SlogP: 2.7872	Reactive groups: 0

Topological Properties
Globularity: 0.0567404	Sterimol/B1: 2.38341	Sterimol/B2: 4.22467	Sterimol/B3: 5.44179
Sterimol/B4: 6.25706	Sterimol/L: 20.7575

Surface and Volume Properties
Accessible surface: 656.216	Positive charged surface: 429.57	Negative charged surface: 226.646	Volume: 357.375
Hydrophobic surface: 537.452	Hydrophilic surface: 118.764

Pharmacophoric Properties
Hydrogen bond donors: 0	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.