MMsINC Database Search


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

MMsINC code: MMs00964063

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

O1CCN(CC1)C(=O)c1cc(nc2c1cccc2)Nc1cc(OC)c(OC)cc1

InChI:

InChI=1/C22H23N3O4/c1-27-19-8-7-15(13-20(19)28-2)23-21-14-17(16-5-3-4-6-18(16)24-21)22(26)25-9-11-29-12-10-25/h3-8,13-14H,9-12H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.102 kcal/mol

Physical Properties
Molecular Weight: 393.443 g/mol	logS: -4.33738	SlogP: 3.468	Reactive groups: 0

Topological Properties
Globularity: 0.0649425	Sterimol/B1: 3.1317	Sterimol/B2: 4.83885	Sterimol/B3: 5.58838
Sterimol/B4: 6.85717	Sterimol/L: 18.0953

Surface and Volume Properties
Accessible surface: 663.047	Positive charged surface: 500.643	Negative charged surface: 156.716	Volume: 369.5
Hydrophobic surface: 574.607	Hydrophilic surface: 88.44

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.