MMsINC Database Search


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MMsINC code: MMs01981634

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O1CCN(CC1)c1ccc(Nc2cc(nc3c2cc(cc3C)C)C)cc1

InChI:

InChI=1/C22H25N3O/c1-15-12-16(2)22-20(13-15)21(14-17(3)23-22)24-18-4-6-19(7-5-18)25-8-10-26-11-9-25/h4-7,12-14H,8-11H2,1-3H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=179.695 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -4.76041	SlogP: 4.74026	Reactive groups: 0

Topological Properties
Globularity: 0.0261822	Sterimol/B1: 2.19943	Sterimol/B2: 2.64596	Sterimol/B3: 3.64413
Sterimol/B4: 8.91928	Sterimol/L: 17.6631

Surface and Volume Properties
Accessible surface: 630.502	Positive charged surface: 444.686	Negative charged surface: 180.721	Volume: 355
Hydrophobic surface: 583.971	Hydrophilic surface: 46.531

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.