MMsINC Database Search


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

MMsINC code: MMs00695365

Type: Neutral
Formula: C₂₁H₂₀N₂O₅

SMILES:

O=C1N(CCC(=O)Nc2cc(ccc2)C(OCCC)=O)C(=O)c2c1cccc2

InChI:

InChI=1/C21H20N2O5/c1-2-12-28-21(27)14-6-5-7-15(13-14)22-18(24)10-11-23-19(25)16-8-3-4-9-17(16)20(23)26/h3-9,13H,2,10-12H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.0365 kcal/mol

Physical Properties
Molecular Weight: 380.4 g/mol	logS: -4.72379	SlogP: 2.8782	Reactive groups: 0

Topological Properties
Globularity: 0.0224931	Sterimol/B1: 2.07591	Sterimol/B2: 3.64463	Sterimol/B3: 3.74327
Sterimol/B4: 8.2575	Sterimol/L: 22.4865

Surface and Volume Properties
Accessible surface: 685.8	Positive charged surface: 418.028	Negative charged surface: 267.772	Volume: 355.875
Hydrophobic surface: 502.315	Hydrophilic surface: 183.485

Pharmacophoric Properties
Hydrogen bond donors: 1	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.