MMsINC Database Search


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

MMsINC code: MMs00860352

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

O(C(=O)c1ccc(Nc2nc(nc3c2cccc3)C(OCC)=O)cc1)CC(C)C

InChI:

InChI=1/C22H23N3O4/c1-4-28-22(27)20-24-18-8-6-5-7-17(18)19(25-20)23-16-11-9-15(10-12-16)21(26)29-13-14(2)3/h5-12,14H,4,13H2,1-3H3,(H,23,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.303 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -5.71924	SlogP: 4.3629	Reactive groups: 0

Topological Properties
Globularity: 0.0373385	Sterimol/B1: 2.46185	Sterimol/B2: 2.90054	Sterimol/B3: 4.17749
Sterimol/B4: 11.2011	Sterimol/L: 19.0394

Surface and Volume Properties
Accessible surface: 707.347	Positive charged surface: 450.146	Negative charged surface: 252.361	Volume: 378.25
Hydrophobic surface: 518.365	Hydrophilic surface: 188.982

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.