MMsINC Database Search


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

MMsINC code: MMs00268222

Type: Neutral
Formula: C₂₃H₂₄N₂O₅

SMILES:

OC=1c2c(N(CCCC)C(=O)C=1C(=O)Nc1ccccc1C(OCC)=O)cccc2

InChI:

InChI=1/C23H24N2O5/c1-3-5-14-25-18-13-9-7-11-16(18)20(26)19(22(25)28)21(27)24-17-12-8-6-10-15(17)23(29)30-4-2/h6-13,26H,3-5,14H2,1-2H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.9601 kcal/mol

Physical Properties
Molecular Weight: 408.454 g/mol	logS: -5.54244	SlogP: 3.9178	Reactive groups: 0

Topological Properties
Globularity: 0.175086	Sterimol/B1: 2.59379	Sterimol/B2: 2.88003	Sterimol/B3: 6.90475
Sterimol/B4: 8.01348	Sterimol/L: 16.8586

Surface and Volume Properties
Accessible surface: 704.511	Positive charged surface: 445.024	Negative charged surface: 259.487	Volume: 386.75
Hydrophobic surface: 546.433	Hydrophilic surface: 158.078

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.