MMsINC Database Search


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

MMsINC code: MMs03678311

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O1CCN(CC1)C(=O)C(NC(=O)c1ccc(cc1)-c1ccccc1)CO

InChI:

InChI=1/C20H22N2O4/c23-14-18(20(25)22-10-12-26-13-11-22)21-19(24)17-8-6-16(7-9-17)15-4-2-1-3-5-15/h1-9,18,23H,10-14H2,(H,21,24)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.419 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.11291	SlogP: 1.3031	Reactive groups: 0

Topological Properties
Globularity: 0.0587928	Sterimol/B1: 3.34876	Sterimol/B2: 3.60112	Sterimol/B3: 4.99584
Sterimol/B4: 5.31294	Sterimol/L: 19.1347

Surface and Volume Properties
Accessible surface: 624.632	Positive charged surface: 396.143	Negative charged surface: 218.198	Volume: 339.5
Hydrophobic surface: 507.247	Hydrophilic surface: 117.385

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

Ions/Tautomers related molecules: no related molecules available.