MMsINC Database Search


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MMsINC code: MMs00845994

Type: Neutral
Formula: C₁₇H₂₆N₂O₃

SMILES:

o1cccc1CNC(=O)C(NC(=O)C1CCCCC1)C(C)C

InChI:

InChI=1/C17H26N2O3/c1-12(2)15(17(21)18-11-14-9-6-10-22-14)19-16(20)13-7-4-3-5-8-13/h6,9-10,12-13,15H,3-5,7-8,11H2,1-2H3,(H,18,21)(H,19,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.199 kcal/mol

Physical Properties
Molecular Weight: 306.406 g/mol	logS: -4.04042	SlogP: 2.8833	Reactive groups: 0

Topological Properties
Globularity: 0.0648663	Sterimol/B1: 2.00625	Sterimol/B2: 3.27872	Sterimol/B3: 5.04934
Sterimol/B4: 6.36918	Sterimol/L: 17.8552

Surface and Volume Properties
Accessible surface: 577.969	Positive charged surface: 388.244	Negative charged surface: 189.725	Volume: 309.25
Hydrophobic surface: 470.149	Hydrophilic surface: 107.82

Pharmacophoric Properties
Hydrogen bond donors: 2	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.