MMsINC Database Search


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MMsINC code: MMs00453324

Type: Neutral
Formula: C₁₆H₂₄N₂O₃

SMILES:

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

InChI:

InChI=1/C16H24N2O3/c1-12(2)9-10-17-16(20)18-14(15(19)21-3)11-13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3,(H2,17,18,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.2203 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -3.40129	SlogP: 2.11597	Reactive groups: 1

Topological Properties
Globularity: 0.0796084	Sterimol/B1: 2.80797	Sterimol/B2: 4.25283	Sterimol/B3: 6.11705
Sterimol/B4: 6.84014	Sterimol/L: 15.0527

Surface and Volume Properties
Accessible surface: 589.163	Positive charged surface: 413.438	Negative charged surface: 175.725	Volume: 303.375
Hydrophobic surface: 468.297	Hydrophilic surface: 120.866

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.