MMsINC Database Search


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MMsINC code: MMs03817111

Type: Neutral
Formula: C₁₇H₂₆N₂O₃

SMILES:

O(C(C)(C)C)C(=O)NC(CC)C(=O)NC(C)c1ccccc1

InChI:

InChI=1/C17H26N2O3/c1-6-14(19-16(21)22-17(3,4)5)15(20)18-12(2)13-10-8-7-9-11-13/h7-12,14H,6H2,1-5H3,(H,18,20)(H,19,21)/t12-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.2253 kcal/mol

Physical Properties
Molecular Weight: 306.406 g/mol	logS: -3.61822	SlogP: 3.2626	Reactive groups: 0

Topological Properties
Globularity: 0.0877986	Sterimol/B1: 2.52669	Sterimol/B2: 3.96889	Sterimol/B3: 4.42417
Sterimol/B4: 6.53354	Sterimol/L: 17.4657

Surface and Volume Properties
Accessible surface: 585.793	Positive charged surface: 384.955	Negative charged surface: 200.838	Volume: 317.25
Hydrophobic surface: 436.493	Hydrophilic surface: 149.3

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.