MMsINC Database Search


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MMsINC code: MMs00283303

Type: Neutral
Formula: C₁₅H₂₀N₂O₄

SMILES:

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

InChI:

InChI=1/C15H20N2O4/c1-10(15(20)21-3)16-14(19)13(17-11(2)18)9-12-7-5-4-6-8-12/h4-8,10,13H,9H2,1-3H3,(H,16,19)(H,17,18)/t10-,13+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.8219 kcal/mol

Physical Properties
Molecular Weight: 292.335 g/mol	logS: -2.50779	SlogP: 0.41147	Reactive groups: 0

Topological Properties
Globularity: 0.0701802	Sterimol/B1: 1.969	Sterimol/B2: 5.05258	Sterimol/B3: 5.22935
Sterimol/B4: 6.19223	Sterimol/L: 16.293

Surface and Volume Properties
Accessible surface: 550.882	Positive charged surface: 364.123	Negative charged surface: 186.759	Volume: 287.625
Hydrophobic surface: 431.512	Hydrophilic surface: 119.37

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: no related molecules available.