MMsINC Database Search


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MMsINC code: MMs00419445

Type: Neutral
Formula: C₁₇H₂₆N₂O₃

SMILES:

O(Cc1ccccc1)C(=O)NC(C(CC)C)C(=O)NC(C)C

InChI:

InChI=1/C17H26N2O3/c1-5-13(4)15(16(20)18-12(2)3)19-17(21)22-11-14-9-7-6-8-10-14/h6-10,12-13,15H,5,11H2,1-4H3,(H,18,20)(H,19,21)/t13-,15+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2294 kcal/mol

Physical Properties
Molecular Weight: 306.406 g/mol	logS: -3.68079	SlogP: 3.1185	Reactive groups: 0

Topological Properties
Globularity: 0.0806021	Sterimol/B1: 2.03769	Sterimol/B2: 2.24053	Sterimol/B3: 5.54556
Sterimol/B4: 7.9903	Sterimol/L: 17.7248

Surface and Volume Properties
Accessible surface: 603.195	Positive charged surface: 399.17	Negative charged surface: 204.025	Volume: 317
Hydrophobic surface: 455.718	Hydrophilic surface: 147.477

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