MMsINC Database Search


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

MMsINC code: MMs00786400

Type: Neutral
Formula: C₂₂H₂₁N₃O₄

SMILES:

o1nc(-c2ccccc2)c(C(=O)Nc2ccccc2C(=O)N2CCOCC2)c1C

InChI:

InChI=1/C22H21N3O4/c1-15-19(20(24-29-15)16-7-3-2-4-8-16)21(26)23-18-10-6-5-9-17(18)22(27)25-11-13-28-14-12-25/h2-10H,11-14H2,1H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=127.852 kcal/mol

Physical Properties
Molecular Weight: 391.427 g/mol	logS: -5.04141	SlogP: 3.37472	Reactive groups: 0

Topological Properties
Globularity: 0.117971	Sterimol/B1: 2.30037	Sterimol/B2: 2.42901	Sterimol/B3: 5.69308
Sterimol/B4: 9.37073	Sterimol/L: 16.0839

Surface and Volume Properties
Accessible surface: 617.858	Positive charged surface: 364.642	Negative charged surface: 253.216	Volume: 367.25
Hydrophobic surface: 528.015	Hydrophilic surface: 89.843

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.