MMsINC Database Search


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

MMsINC code: MMs03764514

Type: Neutral
Formula: C₂₂H₂₁N₃O₄

SMILES:

O(C)c1cc(OC)cc(OC)c1-c1cc(nc(N)c1C#N)-c1ccc(OC)cc1

InChI:

InChI=1/C22H21N3O4/c1-26-14-7-5-13(6-8-14)18-11-16(17(12-23)22(24)25-18)21-19(28-3)9-15(27-2)10-20(21)29-4/h5-11H,1-4H3,(H2,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.453 kcal/mol

Physical Properties
Molecular Weight: 391.427 g/mol	logS: -5.53289	SlogP: 3.90388	Reactive groups: 0

Topological Properties
Globularity: 0.18779	Sterimol/B1: 2.01385	Sterimol/B2: 5.75018	Sterimol/B3: 5.94083
Sterimol/B4: 9.16861	Sterimol/L: 17.6714

Surface and Volume Properties
Accessible surface: 684.649	Positive charged surface: 506.67	Negative charged surface: 171.764	Volume: 372.75
Hydrophobic surface: 520.522	Hydrophilic surface: 164.127

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 6	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.