MMsINC Database Search


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

MMsINC code: MMs00586626

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C)c1cc(Nc2cc(nc3c2cc(cc3)C(OCC)=O)C)ccc1

InChI:

InChI=1/C20H20N2O3/c1-4-25-20(23)14-8-9-18-17(11-14)19(10-13(2)21-18)22-15-6-5-7-16(12-15)24-3/h5-12H,4H2,1-3H3,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.113 kcal/mol

Physical Properties
Molecular Weight: 336.391 g/mol	logS: -4.66645	SlogP: 4.47212	Reactive groups: 0

Topological Properties
Globularity: 0.0324704	Sterimol/B1: 3.11896	Sterimol/B2: 3.74581	Sterimol/B3: 3.9284
Sterimol/B4: 7.13194	Sterimol/L: 18.8681

Surface and Volume Properties
Accessible surface: 629.859	Positive charged surface: 415.167	Negative charged surface: 208.916	Volume: 328.875
Hydrophobic surface: 528.78	Hydrophilic surface: 101.079

Pharmacophoric Properties
Hydrogen bond donors: 1	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.