MMsINC Database Search


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

MMsINC code: MMs03132458

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

O(CCCOc1ccc(cc1)CC)c1ccccc1\C=N\NC(=O)C

InChI:

InChI=1/C20H24N2O3/c1-3-17-9-11-19(12-10-17)24-13-6-14-25-20-8-5-4-7-18(20)15-21-22-16(2)23/h4-5,7-12,15H,3,6,13-14H2,1-2H3,(H,22,23)/b21-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.105 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -4.86362	SlogP: 3.56687	Reactive groups: 0

Topological Properties
Globularity: 0.0137251	Sterimol/B1: 2.01555	Sterimol/B2: 3.55897	Sterimol/B3: 6.16289
Sterimol/B4: 7.12401	Sterimol/L: 19.0738

Surface and Volume Properties
Accessible surface: 662.229	Positive charged surface: 446.646	Negative charged surface: 215.583	Volume: 346.375
Hydrophobic surface: 559.987	Hydrophilic surface: 102.242

Pharmacophoric Properties
Hydrogen bond donors: 1	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.