MMsINC Database Search


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MMsINC code: MMs02525860

Type: Neutral
Formula: C₂₂H₂₃N₃O₃

SMILES:

O1CCN(CC1)c1nc2c(cc(NC(=O)c3cc(OC)ccc3)cc2)c(c1)C

InChI:

InChI=1/C22H23N3O3/c1-15-12-21(25-8-10-28-11-9-25)24-20-7-6-17(14-19(15)20)23-22(26)16-4-3-5-18(13-16)27-2/h3-7,12-14H,8-11H2,1-2H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.854 kcal/mol

Physical Properties
Molecular Weight: 377.444 g/mol	logS: -4.99786	SlogP: 3.64072	Reactive groups: 0

Topological Properties
Globularity: 0.0182788	Sterimol/B1: 2.21422	Sterimol/B2: 2.9139	Sterimol/B3: 3.40693
Sterimol/B4: 7.46704	Sterimol/L: 20.5814

Surface and Volume Properties
Accessible surface: 654.097	Positive charged surface: 467.961	Negative charged surface: 181.465	Volume: 365
Hydrophobic surface: 569.095	Hydrophilic surface: 85.002

Pharmacophoric Properties
Hydrogen bond donors: 1	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.