MMsINC Database Search


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MMsINC code: MMs01215242

Type: Neutral
Formula: C₁₅H₂₂N₂O₂

SMILES:

O(\C(=N\C(=O)c1ccccc1C)\NCCC(C)C)C

InChI:

InChI=1/C15H22N2O2/c1-11(2)9-10-16-15(19-4)17-14(18)13-8-6-5-7-12(13)3/h5-8,11H,9-10H2,1-4H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.9862 kcal/mol

Physical Properties
Molecular Weight: 262.353 g/mol	logS: -4.12325	SlogP: 2.77332	Reactive groups: 0

Topological Properties
Globularity: 0.104839	Sterimol/B1: 2.16678	Sterimol/B2: 2.26215	Sterimol/B3: 5.81278
Sterimol/B4: 8.44775	Sterimol/L: 14.9956

Surface and Volume Properties
Accessible surface: 550.714	Positive charged surface: 390.054	Negative charged surface: 160.66	Volume: 276.25
Hydrophobic surface: 466.971	Hydrophilic surface: 83.743

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.