MMsINC Database Search


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MMsINC code: MMs00461622

Type: Neutral
Formula: C₂₀H₂₃N₃O₃

SMILES:

O=C1N(CC(=O)N(CC)CC)C(=O)C2C1CCc1[nH]c3c(c12)cccc3

InChI:

InChI=1/C20H23N3O3/c1-3-22(4-2)16(24)11-23-19(25)13-9-10-15-17(18(13)20(23)26)12-7-5-6-8-14(12)21-15/h5-8,13,18,21H,3-4,9-11H2,1-2H3/t13-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.2029 kcal/mol

Physical Properties
Molecular Weight: 353.422 g/mol	logS: -3.20314	SlogP: 2.05107	Reactive groups: 0

Topological Properties
Globularity: 0.0985264	Sterimol/B1: 2.35733	Sterimol/B2: 2.48341	Sterimol/B3: 4.77407
Sterimol/B4: 8.32103	Sterimol/L: 15.8272

Surface and Volume Properties
Accessible surface: 594.981	Positive charged surface: 392.873	Negative charged surface: 197.491	Volume: 340.625
Hydrophobic surface: 450.477	Hydrophilic surface: 144.504

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.