MMsINC Database Search


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MMsINC code: MMs03868725

Type: Neutral
Formula: C₂₀H₂₄N₂O₃

SMILES:

OCC(NC(=O)C(C)c1ccccc1)C(=O)N(Cc1ccccc1)C

InChI:

InChI=1/C20H24N2O3/c1-15(17-11-7-4-8-12-17)19(24)21-18(14-23)20(25)22(2)13-16-9-5-3-6-10-16/h3-12,15,18,23H,13-14H2,1-2H3,(H,21,24)/t15-,18+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2806 kcal/mol

Physical Properties
Molecular Weight: 340.423 g/mol	logS: -3.42619	SlogP: 2.1922	Reactive groups: 0

Topological Properties
Globularity: 0.0976279	Sterimol/B1: 2.11857	Sterimol/B2: 3.86727	Sterimol/B3: 5.69152
Sterimol/B4: 7.05701	Sterimol/L: 16.9834

Surface and Volume Properties
Accessible surface: 622.838	Positive charged surface: 399.089	Negative charged surface: 223.749	Volume: 342.75
Hydrophobic surface: 508.389	Hydrophilic surface: 114.449

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.