MMsINC Database Search


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

MMsINC code: MMs00349813

Type: Tautomer
Formula: C₂₂H₂₄N₂O₅

SMILES:

O(CCC)c1cc(ccc1)C(=O)C=1C(N(CCOC)C(=O)C=1O)c1ccncc1

InChI:

InChI=1/C22H24N2O5/c1-3-12-29-17-6-4-5-16(14-17)20(25)18-19(15-7-9-23-10-8-15)24(11-13-28-2)22(27)21(18)26/h4-10,14,19,26H,3,11-13H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.583 kcal/mol

Physical Properties
Molecular Weight: 396.443 g/mol	logS: -3.32646	SlogP: 3.1906	Reactive groups: 1

Topological Properties
Globularity: 0.0753887	Sterimol/B1: 3.64089	Sterimol/B2: 4.60805	Sterimol/B3: 4.6486
Sterimol/B4: 5.98215	Sterimol/L: 18.9661

Surface and Volume Properties
Accessible surface: 652.202	Positive charged surface: 470.774	Negative charged surface: 181.428	Volume: 378.125
Hydrophobic surface: 502.636	Hydrophilic surface: 149.566

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 6	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:

Parent related molecule:

MMs00349812
ASINEX-ZINC04537061