MMsINC Database Search


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MMsINC code: MMs01435677

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C(=O)CNC(=O)c1ccccc1)CC(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C20H22N2O4/c1-14(2)15-8-10-17(11-9-15)22-18(23)13-26-19(24)12-21-20(25)16-6-4-3-5-7-16/h3-11,14H,12-13H2,1-2H3,(H,21,25)(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.5807 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -5.43997	SlogP: 2.7217	Reactive groups: 1

Topological Properties
Globularity: 0.0128949	Sterimol/B1: 2.49909	Sterimol/B2: 3.73393	Sterimol/B3: 4.16828
Sterimol/B4: 4.29612	Sterimol/L: 23.2159

Surface and Volume Properties
Accessible surface: 672.712	Positive charged surface: 411.671	Negative charged surface: 261.04	Volume: 346.5
Hydrophobic surface: 497.198	Hydrophilic surface: 175.514

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.