MMsINC Database Search


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MMsINC code: MMs00439534

Type: Neutral
Formula: C₂₀H₂₈N₂O₄

SMILES:

o1cccc1C(=O)NCCCCCCCCCCNC(=O)c1occc1

InChI:

InChI=1/C20H28N2O4/c23-19(17-11-9-15-25-17)21-13-7-5-3-1-2-4-6-8-14-22-20(24)18-12-10-16-26-18/h9-12,15-16H,1-8,13-14H2,(H,21,23)(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6936 kcal/mol

Physical Properties
Molecular Weight: 360.454 g/mol	logS: -5.84258	SlogP: 4.1532	Reactive groups: 0

Topological Properties
Globularity: 0.00592599	Sterimol/B1: 2.37414	Sterimol/B2: 2.3768	Sterimol/B3: 3.62622
Sterimol/B4: 4.51069	Sterimol/L: 27.9705

Surface and Volume Properties
Accessible surface: 747.319	Positive charged surface: 492.132	Negative charged surface: 255.187	Volume: 367.25
Hydrophobic surface: 627.763	Hydrophilic surface: 119.556

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

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Ions/Tautomers related molecules: no related molecules available.