MMsINC Database Search


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MMsINC code: MMs03447433

Type: Neutral
Formula: C₁₆H₂₄N₂O₃

SMILES:

O(CC(C)C)C(=O)NC(C(=O)Nc1ccc(cc1C)C)C

InChI:

InChI=1/C16H24N2O3/c1-10(2)9-21-16(20)17-13(5)15(19)18-14-7-6-11(3)8-12(14)4/h6-8,10,13H,9H2,1-5H3,(H,17,20)(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.5976 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -3.52871	SlogP: 3.01264	Reactive groups: 0

Topological Properties
Globularity: 0.0188392	Sterimol/B1: 2.44113	Sterimol/B2: 2.8377	Sterimol/B3: 3.03381
Sterimol/B4: 6.65371	Sterimol/L: 18.9811

Surface and Volume Properties
Accessible surface: 596.539	Positive charged surface: 396.328	Negative charged surface: 200.21	Volume: 301.25
Hydrophobic surface: 454.731	Hydrophilic surface: 141.808

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.