MMsINC Database Search


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

MMsINC code: MMs01396511

Type: Neutral
Formula: C₂₀H₂₄N₂O₅

SMILES:

O=C1N(CC(OCC(=O)Nc2ccc(cc2)CC)=O)C(=O)C2C1CCCC2

InChI:

InChI=1/C20H24N2O5/c1-2-13-7-9-14(10-8-13)21-17(23)12-27-18(24)11-22-19(25)15-5-3-4-6-16(15)20(22)26/h7-10,15-16H,2-6,11-12H2,1H3,(H,21,23)/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.6609 kcal/mol

Physical Properties
Molecular Weight: 372.421 g/mol	logS: -4.68279	SlogP: 1.90587	Reactive groups: 1

Topological Properties
Globularity: 0.0326174	Sterimol/B1: 3.20209	Sterimol/B2: 4.06216	Sterimol/B3: 4.20729
Sterimol/B4: 5.00903	Sterimol/L: 21.065

Surface and Volume Properties
Accessible surface: 657.965	Positive charged surface: 444.53	Negative charged surface: 213.434	Volume: 351.375
Hydrophobic surface: 485.412	Hydrophilic surface: 172.553

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

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.