MMsINC Database Search


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MMsINC code: MMs00964214

Type: Neutral
Formula: C₂₂H₂₃N₃O₄

SMILES:

O1CCN(CC1)C(=O)c1cc(nc2c1cccc2)Nc1ccc(OC)cc1OC

InChI:

InChI=1/C22H23N3O4/c1-27-15-7-8-19(20(13-15)28-2)24-21-14-17(16-5-3-4-6-18(16)23-21)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)=140.915 kcal/mol

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

Topological Properties
Globularity: 0.0789608	Sterimol/B1: 3.18537	Sterimol/B2: 5.07388	Sterimol/B3: 5.66857
Sterimol/B4: 7.22185	Sterimol/L: 18.1609

Surface and Volume Properties
Accessible surface: 658.965	Positive charged surface: 497.783	Negative charged surface: 156.006	Volume: 372.875
Hydrophobic surface: 570.157	Hydrophilic surface: 88.808

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

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Ions/Tautomers related molecules: no related molecules available.