MMsINC Database Search


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MMsINC code: MMs02999979

Type: Neutral
Formula: C₁₆H₂₄N₂O₃

SMILES:

O(C(C)(C)C)C(=O)NCCC(=O)NCCc1ccccc1

InChI:

InChI=1/C16H24N2O3/c1-16(2,3)21-15(20)18-12-10-14(19)17-11-9-13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.4181 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -2.70542	SlogP: 2.26007	Reactive groups: 0

Topological Properties
Globularity: 0.0353094	Sterimol/B1: 2.15288	Sterimol/B2: 2.39786	Sterimol/B3: 4.23585
Sterimol/B4: 4.86659	Sterimol/L: 20.6116

Surface and Volume Properties
Accessible surface: 604.949	Positive charged surface: 409.155	Negative charged surface: 195.794	Volume: 300.75
Hydrophobic surface: 454.149	Hydrophilic surface: 150.8

Pharmacophoric Properties
Hydrogen bond donors: 2	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.