MMsINC Database Search


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

MMsINC code: MMs00680277

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

O1CCCC1CN1C(=O)c2c(ccc(c2)C(=O)NC2CCCCC2)C1=O

InChI:

InChI=1/C20H24N2O4/c23-18(21-14-5-2-1-3-6-14)13-8-9-16-17(11-13)20(25)22(19(16)24)12-15-7-4-10-26-15/h8-9,11,14-15H,1-7,10,12H2,(H,21,23)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.876 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -4.24702	SlogP: 2.5241	Reactive groups: 0

Topological Properties
Globularity: 0.0370453	Sterimol/B1: 3.14066	Sterimol/B2: 3.5301	Sterimol/B3: 3.80462
Sterimol/B4: 5.86689	Sterimol/L: 20.1611

Surface and Volume Properties
Accessible surface: 629.878	Positive charged surface: 445.714	Negative charged surface: 184.165	Volume: 341.375
Hydrophobic surface: 517.126	Hydrophilic surface: 112.752

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: no related molecules available.