MMsINC Database Search


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

MMsINC code: MMs02905370

Type: Tautomer
Formula: C₂₀H₂₄N₂O₄

SMILES:

O(C(=O)CC)c1ccc(cc1OCC)CC1=NC=2N(CCCCC=2)C1=O

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4711 kcal/mol

Physical Properties
Molecular Weight: 356.422 g/mol	logS: -4.05596	SlogP: 3.25167	Reactive groups: 0

Topological Properties
Globularity: 0.154022	Sterimol/B1: 2.16207	Sterimol/B2: 4.07948	Sterimol/B3: 5.61957
Sterimol/B4: 8.32589	Sterimol/L: 16.1586

Surface and Volume Properties
Accessible surface: 663.018	Positive charged surface: 472.465	Negative charged surface: 190.553	Volume: 347.375
Hydrophobic surface: 514.164	Hydrophilic surface: 148.854

Pharmacophoric Properties
Hydrogen bond donors: 0	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:

Parent related molecule:

MMs02905369
PUBCHEM-ZINC02597204