MMsINC Database Search


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

MMsINC code: MMs01679991

Type: Neutral
Formula: C₂₂H₂₁N₃O₄

SMILES:

O(C(=O)c1cc2c3CCCCc3[nH]c2cc1)CC(=O)Nc1ccc(cc1)C(=O)N

InChI:

InChI=1/C22H21N3O4/c23-21(27)13-5-8-15(9-6-13)24-20(26)12-29-22(28)14-7-10-19-17(11-14)16-3-1-2-4-18(16)25-19/h5-11,25H,1-4,12H2,(H2,23,27)(H,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.9221 kcal/mol

Physical Properties
Molecular Weight: 391.427 g/mol	logS: -5.39387	SlogP: 2.94104	Reactive groups: 0

Topological Properties
Globularity: 0.00960605	Sterimol/B1: 2.21126	Sterimol/B2: 3.33351	Sterimol/B3: 3.64893
Sterimol/B4: 5.27719	Sterimol/L: 23.2243

Surface and Volume Properties
Accessible surface: 677.385	Positive charged surface: 439.326	Negative charged surface: 232.766	Volume: 365.375
Hydrophobic surface: 461.013	Hydrophilic surface: 216.372

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