MMsINC Database Search


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MMsINC code: MMs00913909

Type: Neutral
Formula: C₂₂H₂₂ClN₃O₂

SMILES:

Clc1ccc(cc1)CC(=O)Nc1cc2c(nc(N3CCOCC3)cc2C)cc1

InChI:

InChI=1/C22H22ClN3O2/c1-15-12-21(26-8-10-28-11-9-26)25-20-7-6-18(14-19(15)20)24-22(27)13-16-2-4-17(23)5-3-16/h2-7,12,14H,8-11,13H2,1H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.2 kcal/mol

Physical Properties
Molecular Weight: 395.89 g/mol	logS: -5.74324	SlogP: 4.21439	Reactive groups: 0

Topological Properties
Globularity: 0.0398592	Sterimol/B1: 2.68192	Sterimol/B2: 2.88036	Sterimol/B3: 4.58759
Sterimol/B4: 7.6191	Sterimol/L: 19.5063

Surface and Volume Properties
Accessible surface: 669.063	Positive charged surface: 428.301	Negative charged surface: 236.092	Volume: 370.375
Hydrophobic surface: 594.103	Hydrophilic surface: 74.96

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.