MMsINC Database Search


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

MMsINC code: MMs01547312

Type: Neutral
Formula: C₂₃H₂₂N₂O₅

SMILES:

O(c1ccc(NC(=O)COc2ccccc2C(=O)N)cc1)c1ccc(OCC)cc1

InChI:

InChI=1/C23H22N2O5/c1-2-28-17-11-13-19(14-12-17)30-18-9-7-16(8-10-18)25-22(26)15-29-21-6-4-3-5-20(21)23(24)27/h3-14H,2,15H2,1H3,(H2,24,27)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.389 kcal/mol

Physical Properties
Molecular Weight: 406.438 g/mol	logS: -5.84411	SlogP: 3.994	Reactive groups: 0

Topological Properties
Globularity: 0.039219	Sterimol/B1: 2.23452	Sterimol/B2: 4.14904	Sterimol/B3: 5.99503
Sterimol/B4: 6.12987	Sterimol/L: 23.6159

Surface and Volume Properties
Accessible surface: 717.07	Positive charged surface: 448.36	Negative charged surface: 268.71	Volume: 381.875
Hydrophobic surface: 544.207	Hydrophilic surface: 172.863

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

Ions/Tautomers related molecules: no related molecules available.