MMsINC Database Search


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

MMsINC code: MMs00246386

Type: Neutral
Formula: C₂₀H₂₄N₂O₄

SMILES:

o1nc(C)c(C(OC(C(=O)NC2CCCC2)c2ccc(cc2)C)=O)c1C

InChI:

InChI=1/C20H24N2O4/c1-12-8-10-15(11-9-12)18(19(23)21-16-6-4-5-7-16)25-20(24)17-13(2)22-26-14(17)3/h8-11,16,18H,4-7H2,1-3H3,(H,21,23)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.9027 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -4.41005	SlogP: 3.65226	Reactive groups: 0

Topological Properties
Globularity: 0.0938565	Sterimol/B1: 1.969	Sterimol/B2: 3.67142	Sterimol/B3: 3.94467
Sterimol/B4: 11.1006	Sterimol/L: 15.5286

Surface and Volume Properties
Accessible surface: 638.596	Positive charged surface: 386.525	Negative charged surface: 252.071	Volume: 351.5
Hydrophobic surface: 556.612	Hydrophilic surface: 81.984

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.