MMsINC Database Search


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MMsINC code: MMs00373841

Type: Neutral
Formula: C₁₆H₂₄N₂O₃

SMILES:

O(C(=O)C(NC(=O)C(N)Cc1ccccc1)CC(C)C)C

InChI:

InChI=1/C16H24N2O3/c1-11(2)9-14(16(20)21-3)18-15(19)13(17)10-12-7-5-4-6-8-12/h4-8,11,13-14H,9-10,17H2,1-3H3,(H,18,19)/t13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.0543 kcal/mol

Physical Properties
Molecular Weight: 292.379 g/mol	logS: -3.25143	SlogP: 1.26027	Reactive groups: 0

Topological Properties
Globularity: 0.0953051	Sterimol/B1: 2.70898	Sterimol/B2: 3.34269	Sterimol/B3: 4.84007
Sterimol/B4: 7.64919	Sterimol/L: 16.3515

Surface and Volume Properties
Accessible surface: 566.108	Positive charged surface: 388.603	Negative charged surface: 177.504	Volume: 299.625
Hydrophobic surface: 423.407	Hydrophilic surface: 142.701

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00373842
ASINEX-ZINC04817622