MMsINC Database Search


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

MMsINC code: MMs01179971

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O1CCCOc2c1cc(cc2)C(=O)N(Cc1cccnc1)CCCC

InChI:

InChI=1/C20H24N2O3/c1-2-3-10-22(15-16-6-4-9-21-14-16)20(23)17-7-8-18-19(13-17)25-12-5-11-24-18/h4,6-9,13-14H,2-3,5,10-12,15H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.98 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -3.43035	SlogP: 3.9518	Reactive groups: 0

Topological Properties
Globularity: 0.104457	Sterimol/B1: 2.10343	Sterimol/B2: 3.39975	Sterimol/B3: 4.3924
Sterimol/B4: 9.82092	Sterimol/L: 15.2414

Surface and Volume Properties
Accessible surface: 588.691	Positive charged surface: 427.253	Negative charged surface: 161.438	Volume: 336.75
Hydrophobic surface: 501.877	Hydrophilic surface: 86.814

Pharmacophoric Properties
Hydrogen bond donors: 0	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.