MMsINC Database Search


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MMsINC code: MMs01038467

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

O(CC(C)C)c1nc(nc(C)c1Cc1ccccc1)-c1ccccc1

InChI:

InChI=1/C22H24N2O/c1-16(2)15-25-22-20(14-18-10-6-4-7-11-18)17(3)23-21(24-22)19-12-8-5-9-13-19/h4-13,16H,14-15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1912 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -6.18211	SlogP: 5.07759	Reactive groups: 0

Topological Properties
Globularity: 0.121287	Sterimol/B1: 2.15243	Sterimol/B2: 2.42413	Sterimol/B3: 5.53032
Sterimol/B4: 10.8761	Sterimol/L: 15.1276

Surface and Volume Properties
Accessible surface: 609.289	Positive charged surface: 376.804	Negative charged surface: 226.925	Volume: 351.875
Hydrophobic surface: 550.358	Hydrophilic surface: 58.931

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.