MMsINC Database Search


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

MMsINC code: MMs00158828

Type: Tautomer
Formula: C₂₀H₂₀N₂O₄

SMILES:

OC1=C(C(=O)c2ccc(cc2)C)C(N(CC(O)C)C1=O)c1cccnc1

InChI:

InChI=1/C20H20N2O4/c1-12-5-7-14(8-6-12)18(24)16-17(15-4-3-9-21-10-15)22(11-13(2)23)20(26)19(16)25/h3-10,13,17,23,25H,11H2,1-2H3/t13-,17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1957 kcal/mol

Physical Properties
Molecular Weight: 352.39 g/mol	logS: -3.20305	SlogP: 2.44462	Reactive groups: 1

Topological Properties
Globularity: 0.233812	Sterimol/B1: 2.92403	Sterimol/B2: 3.54476	Sterimol/B3: 6.95427
Sterimol/B4: 8.28637	Sterimol/L: 14.8375

Surface and Volume Properties
Accessible surface: 605.153	Positive charged surface: 376.3	Negative charged surface: 228.854	Volume: 335.375
Hydrophobic surface: 426.286	Hydrophilic surface: 178.867

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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:

Parent related molecule:

MMs00158827
ASINEX-ZINC00778972