MMsINC Database Search


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MMsINC code: MMs02169649

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O(C(C)(C)C)C(=O)NC(C(=O)NCc1ccccc1)C

InChI:

InChI=1/C15H22N2O3/c1-11(17-14(19)20-15(2,3)4)13(18)16-10-12-8-6-5-7-9-12/h5-9,11H,10H2,1-4H3,(H,16,18)(H,17,19)/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.8675 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -3.08924	SlogP: 2.4824	Reactive groups: 0

Topological Properties
Globularity: 0.0538624	Sterimol/B1: 2.17238	Sterimol/B2: 2.62073	Sterimol/B3: 4.31568
Sterimol/B4: 5.6261	Sterimol/L: 17.9751

Surface and Volume Properties
Accessible surface: 564.414	Positive charged surface: 363.735	Negative charged surface: 200.679	Volume: 282.5
Hydrophobic surface: 405.724	Hydrophilic surface: 158.69

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.