MMsINC Database Search


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

MMsINC code: MMs00455822

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O(Cc1ccc(cc1)C#N)C(=O)C(NC(OCc1ccccc1)=O)C(C)C

InChI:

InChI=1/C21H22N2O4/c1-15(2)19(23-21(25)27-14-17-6-4-3-5-7-17)20(24)26-13-18-10-8-16(12-22)9-11-18/h3-11,15,19H,13-14H2,1-2H3,(H,23,25)/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8819 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.86558	SlogP: 4.08528	Reactive groups: 0

Topological Properties
Globularity: 0.0451708	Sterimol/B1: 2.50927	Sterimol/B2: 2.55699	Sterimol/B3: 4.78299
Sterimol/B4: 6.91316	Sterimol/L: 22.4357

Surface and Volume Properties
Accessible surface: 680.555	Positive charged surface: 396.047	Negative charged surface: 284.508	Volume: 359.875
Hydrophobic surface: 485.365	Hydrophilic surface: 195.19

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.