MMsINC Database Search


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MMsINC code: MMs02576946

Type: Neutral
Formula: C₂₀H₂₂N₂O₄

SMILES:

O(C(C(=O)Nc1cc(ccc1C)C)C)C(=O)CNC(=O)c1ccccc1

InChI:

InChI=1/C20H22N2O4/c1-13-9-10-14(2)17(11-13)22-19(24)15(3)26-18(23)12-21-20(25)16-7-5-4-6-8-16/h4-11,15H,12H2,1-3H3,(H,21,25)(H,22,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.623 kcal/mol

Physical Properties
Molecular Weight: 354.406 g/mol	logS: -4.89721	SlogP: 2.60364	Reactive groups: 1

Topological Properties
Globularity: 0.0304389	Sterimol/B1: 1.969	Sterimol/B2: 3.27566	Sterimol/B3: 4.19704
Sterimol/B4: 7.79624	Sterimol/L: 20.2722

Surface and Volume Properties
Accessible surface: 665.675	Positive charged surface: 387.759	Negative charged surface: 277.916	Volume: 346.375
Hydrophobic surface: 529.859	Hydrophilic surface: 135.816

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