MMsINC Database Search


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MMsINC code: MMs00613465

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(N\N=C\c1ccc(cc1)C(C)(C)C)CCc1[nH]c2c(c1)cccc2

InChI:

InChI=1/C22H25N3O/c1-22(2,3)18-10-8-16(9-11-18)15-23-25-21(26)13-12-19-14-17-6-4-5-7-20(17)24-19/h4-11,14-15,24H,12-13H2,1-3H3,(H,25,26)/b23-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.9973 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -5.94394	SlogP: 4.54827	Reactive groups: 0

Topological Properties
Globularity: 0.0265485	Sterimol/B1: 2.63282	Sterimol/B2: 3.88922	Sterimol/B3: 4.22722
Sterimol/B4: 5.13068	Sterimol/L: 22.5518

Surface and Volume Properties
Accessible surface: 672.226	Positive charged surface: 424.741	Negative charged surface: 241.344	Volume: 359.125
Hydrophobic surface: 517.219	Hydrophilic surface: 155.007

Pharmacophoric Properties
Hydrogen bond donors: 2	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.