MMsINC Database Search


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

MMsINC code: MMs00785553

Type: Ionized
Formula: C₂₂H₂₅N₂O₅+

SMILES:

o1c(ccc1C)C1N(CC[NH+]2CCOCC2)C(=O)C(O)=C1C(=O)c1ccccc1

InChI:

InChI=1/C22H24N2O5/c1-15-7-8-17(29-15)19-18(20(25)16-5-3-2-4-6-16)21(26)22(27)24(19)10-9-23-11-13-28-14-12-23/h2-8,19,26H,9-14H2,1H3/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.597 kcal/mol

Physical Properties
Molecular Weight: 397.451 g/mol	logS: -4.09254	SlogP: 1.17692	Reactive groups: 1

Topological Properties
Globularity: 0.170965	Sterimol/B1: 2.48242	Sterimol/B2: 3.90623	Sterimol/B3: 5.91436
Sterimol/B4: 8.08884	Sterimol/L: 16.5342

Surface and Volume Properties
Accessible surface: 652.196	Positive charged surface: 442.287	Negative charged surface: 209.909	Volume: 380.25
Hydrophobic surface: 507.446	Hydrophilic surface: 144.75

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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:

MMs00785549
CHEMBRIDGE-ZINC04756225