MMsINC Database Search


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MMsINC code: MMs00489055

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

O(C(C)(C)C)C(=O)N1CCCC1C(=O)Nc1cc(ccc1)C

InChI:

InChI=1/C17H24N2O3/c1-12-7-5-8-13(11-12)18-15(20)14-9-6-10-19(14)16(21)22-17(2,3)4/h5,7-8,11,14H,6,9-10H2,1-4H3,(H,18,20)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.3114 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -3.7383	SlogP: 3.33302	Reactive groups: 0

Topological Properties
Globularity: 0.107506	Sterimol/B1: 2.41807	Sterimol/B2: 3.33881	Sterimol/B3: 5.54192
Sterimol/B4: 7.75204	Sterimol/L: 15.8137

Surface and Volume Properties
Accessible surface: 581.952	Positive charged surface: 404.251	Negative charged surface: 177.701	Volume: 309.75
Hydrophobic surface: 489.265	Hydrophilic surface: 92.687

Pharmacophoric Properties
Hydrogen bond donors: 1	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.