MMsINC Database Search


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

MMsINC code: MMs01338106

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C(=O)c1ccc(N(C)C)cc1)C(C(=O)Nc1ccc(cc1)C(=O)C)C

InChI:

InChI=1/C20H22N2O4/c1-13(23)15-5-9-17(10-6-15)21-19(24)14(2)26-20(25)16-7-11-18(12-8-16)22(3)4/h5-12,14H,1-4H3,(H,21,24)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.279 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.32993	SlogP: 3.1392	Reactive groups: 0

Topological Properties
Globularity: 0.0285274	Sterimol/B1: 2.11121	Sterimol/B2: 2.27197	Sterimol/B3: 4.94331
Sterimol/B4: 7.63552	Sterimol/L: 20.3552

Surface and Volume Properties
Accessible surface: 653.016	Positive charged surface: 420.821	Negative charged surface: 232.195	Volume: 346.875
Hydrophobic surface: 522.08	Hydrophilic surface: 130.936

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.