MMsINC Database Search


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MMsINC code: MMs00460877

Type: Neutral
Formula: C₁₈H₂₁N₃O₅

SMILES:

O=C1N(C(OCc2ccccc2)=O)C(CC1)C(=O)N1CCCC1C(=O)N

InChI:

InChI=1/C18H21N3O5/c19-16(23)13-7-4-10-20(13)17(24)14-8-9-15(22)21(14)18(25)26-11-12-5-2-1-3-6-12/h1-3,5-6,13-14H,4,7-11H2,(H2,19,23)/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9296 kcal/mol

Physical Properties
Molecular Weight: 359.382 g/mol	logS: -3.0192	SlogP: 1.0569	Reactive groups: 0

Topological Properties
Globularity: 0.0936218	Sterimol/B1: 3.7935	Sterimol/B2: 3.98107	Sterimol/B3: 4.38586
Sterimol/B4: 6.25837	Sterimol/L: 17.2349

Surface and Volume Properties
Accessible surface: 612.015	Positive charged surface: 399.953	Negative charged surface: 212.061	Volume: 331.25
Hydrophobic surface: 440.296	Hydrophilic surface: 171.719

Pharmacophoric Properties
Hydrogen bond donors: 1	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.