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MMsINC code: MMs01239652

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

O=C1N(C(Cc2ccccc2)C(=O)NCC(O)(C)C)C(=O)c2c1cccc2

InChI:

InChI=1/C21H22N2O4/c1-21(2,27)13-22-18(24)17(12-14-8-4-3-5-9-14)23-19(25)15-10-6-7-11-16(15)20(23)26/h3-11,17,27H,12-13H2,1-2H3,(H,22,24)/t17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.8059 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.38855	SlogP: 1.78097	Reactive groups: 0

Topological Properties
Globularity: 0.0851964	Sterimol/B1: 3.35579	Sterimol/B2: 3.77765	Sterimol/B3: 4.31227
Sterimol/B4: 8.15351	Sterimol/L: 16.1826

Surface and Volume Properties
Accessible surface: 622.57	Positive charged surface: 356.082	Negative charged surface: 266.488	Volume: 351.875
Hydrophobic surface: 469.5	Hydrophilic surface: 153.07

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.