MMsINC Database Search


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

MMsINC code: MMs00493134

Type: Neutral
Formula: C₂₀H₂₀N₂O₃

SMILES:

O(C)c1cc2c(nc(cc2Nc2ccc(cc2)C(OCC)=O)C)cc1

InChI:

InChI=1/C20H20N2O3/c1-4-25-20(23)14-5-7-15(8-6-14)22-19-11-13(2)21-18-10-9-16(24-3)12-17(18)19/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)=111.146 kcal/mol

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

Topological Properties
Globularity: 0.0227613	Sterimol/B1: 2.5397	Sterimol/B2: 3.91566	Sterimol/B3: 3.96276
Sterimol/B4: 7.39208	Sterimol/L: 19.3437

Surface and Volume Properties
Accessible surface: 625.696	Positive charged surface: 417.896	Negative charged surface: 201.855	Volume: 328.25
Hydrophobic surface: 526.157	Hydrophilic surface: 99.539

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.