MMsINC Database Search


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MMsINC code: MMs01049926

Type: Neutral
Formula: C₂₁H₂₂N₂O₄

SMILES:

o1cccc1-c1n(CC(=O)NCC(C)c2ccccc2)c(cc1)C(OC)=O

InChI:

InChI=1/C21H22N2O4/c1-15(16-7-4-3-5-8-16)13-22-20(24)14-23-17(19-9-6-12-27-19)10-11-18(23)21(25)26-2/h3-12,15H,13-14H2,1-2H3,(H,22,24)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3485 kcal/mol

Physical Properties
Molecular Weight: 366.417 g/mol	logS: -4.4231	SlogP: 3.721	Reactive groups: 0

Topological Properties
Globularity: 0.09281	Sterimol/B1: 2.1502	Sterimol/B2: 5.19472	Sterimol/B3: 5.51963
Sterimol/B4: 8.222	Sterimol/L: 15.9153

Surface and Volume Properties
Accessible surface: 648.987	Positive charged surface: 390.299	Negative charged surface: 258.688	Volume: 356.75
Hydrophobic surface: 563.464	Hydrophilic surface: 85.523

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.