MMsINC Database Search


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MMsINC code: MMs00731729

Type: Neutral
Formula: C₂₂H₂₅N₃O₂

SMILES:

o1nc(nc1CCC(=O)Nc1cc(ccc1)C)-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H25N3O2/c1-15-6-5-7-18(14-15)23-19(26)12-13-20-24-21(25-27-20)16-8-10-17(11-9-16)22(2,3)4/h5-11,14H,12-13H2,1-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.391 kcal/mol

Physical Properties
Molecular Weight: 363.461 g/mol	logS: -7.59061	SlogP: 4.91379	Reactive groups: 0

Topological Properties
Globularity: 0.034388	Sterimol/B1: 2.40422	Sterimol/B2: 4.08625	Sterimol/B3: 4.48012
Sterimol/B4: 5.17132	Sterimol/L: 22.5902

Surface and Volume Properties
Accessible surface: 680.262	Positive charged surface: 424.13	Negative charged surface: 256.132	Volume: 365.375
Hydrophobic surface: 537.853	Hydrophilic surface: 142.409

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.