MMsINC Database Search


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MMsINC code: MMs02699858

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

O=C(NC(C(C)(C)C)C)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C22H24N2O/c1-15(22(2,3)4)23-21(25)18-14-20(16-10-6-5-7-11-16)24-19-13-9-8-12-17(18)19/h5-15H,1-4H3,(H,23,25)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.34 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -5.77446	SlogP: 5.0662	Reactive groups: 0

Topological Properties
Globularity: 0.058991	Sterimol/B1: 2.18347	Sterimol/B2: 5.42435	Sterimol/B3: 6.14309
Sterimol/B4: 7.70917	Sterimol/L: 14.8888

Surface and Volume Properties
Accessible surface: 605.449	Positive charged surface: 336.388	Negative charged surface: 257.922	Volume: 348.875
Hydrophobic surface: 495.404	Hydrophilic surface: 110.045

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.