MMsINC Database Search


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MMsINC code: MMs03894176

Type: Neutral
Formula: C₂₂H₂₁N₃O₃

SMILES:

O1CCOc2c1cc(Nc1ncc(cc1)C(=O)NCCc1ccccc1)cc2

InChI:

InChI=1/C22H21N3O3/c26-22(23-11-10-16-4-2-1-3-5-16)17-6-9-21(24-15-17)25-18-7-8-19-20(14-18)28-13-12-27-19/h1-9,14-15H,10-13H2,(H,23,26)(H,24,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.343 kcal/mol

Physical Properties
Molecular Weight: 375.428 g/mol	logS: -4.28342	SlogP: 3.56887	Reactive groups: 0

Topological Properties
Globularity: 0.0297265	Sterimol/B1: 3.55503	Sterimol/B2: 3.63307	Sterimol/B3: 4.45296
Sterimol/B4: 7.20824	Sterimol/L: 19.8925

Surface and Volume Properties
Accessible surface: 677.546	Positive charged surface: 450.885	Negative charged surface: 226.66	Volume: 360.875
Hydrophobic surface: 583.219	Hydrophilic surface: 94.327

Pharmacophoric Properties
Hydrogen bond donors: 2	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

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Ions/Tautomers related molecules: no related molecules available.