MMsINC Database Search


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MMsINC code: MMs02759532

Type: Neutral
Formula: C₂₂H₂₂N₂O₄

SMILES:

O1CCN(C(=O)CCN2C(=O)c3c(cccc3)C2=O)C(C)C1c1ccccc1

InChI:

InChI=1/C22H22N2O4/c1-15-20(16-7-3-2-4-8-16)28-14-13-23(15)19(25)11-12-24-21(26)17-9-5-6-10-18(17)22(24)27/h2-10,15,20H,11-14H2,1H3/t15-,20+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.236 kcal/mol

Physical Properties
Molecular Weight: 378.428 g/mol	logS: -4.26982	SlogP: 2.7568	Reactive groups: 0

Topological Properties
Globularity: 0.0513106	Sterimol/B1: 1.98296	Sterimol/B2: 3.735	Sterimol/B3: 4.32934
Sterimol/B4: 6.58022	Sterimol/L: 20.4512

Surface and Volume Properties
Accessible surface: 634.39	Positive charged surface: 398.065	Negative charged surface: 236.325	Volume: 360.5
Hydrophobic surface: 520.75	Hydrophilic surface: 113.64

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.