MMsINC Database Search


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MMsINC code: MMs02169638

Type: Neutral
Formula: C₁₅H₂₂N₂O₃

SMILES:

O(C(C)(C)C)C(=O)NC(Cc1ccccc1)C(=O)NC

InChI:

InChI=1/C15H22N2O3/c1-15(2,3)20-14(19)17-12(13(18)16-4)10-11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,16,18)(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.2631 kcal/mol

Physical Properties
Molecular Weight: 278.352 g/mol	logS: -2.8235	SlogP: 1.86837	Reactive groups: 0

Topological Properties
Globularity: 0.132083	Sterimol/B1: 3.18934	Sterimol/B2: 3.93836	Sterimol/B3: 5.15603
Sterimol/B4: 7.83428	Sterimol/L: 12.1949

Surface and Volume Properties
Accessible surface: 554.495	Positive charged surface: 375.388	Negative charged surface: 179.107	Volume: 283.625
Hydrophobic surface: 431.668	Hydrophilic surface: 122.827

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.