MMsINC Database Search


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MMsINC code: MMs03576917

Type: Neutral
Formula: C₁₆H₂₄N₂O₃

SMILES:

O(CC)C(=O)NC(CC(=O)NC(CC)C)c1ccccc1

InChI:

InChI=1/C16H24N2O3/c1-4-12(3)17-15(19)11-14(18-16(20)21-5-2)13-9-7-6-8-10-13/h6-10,12,14H,4-5,11H2,1-3H3,(H,17,19)(H,18,20)/t12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.3959 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -2.84572	SlogP: 2.8741	Reactive groups: 0

Topological Properties
Globularity: 0.141905	Sterimol/B1: 2.16776	Sterimol/B2: 5.92907	Sterimol/B3: 6.30543
Sterimol/B4: 6.38635	Sterimol/L: 13.6499

Surface and Volume Properties
Accessible surface: 601.854	Positive charged surface: 408.126	Negative charged surface: 193.727	Volume: 302.5
Hydrophobic surface: 462.527	Hydrophilic surface: 139.327

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.