MMsINC Database Search


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MMsINC code: MMs00994995

Type: Neutral
Formula: C₁₇H₂₄N₂O₃

SMILES:

O1CCCC1CNC(=O)c1ccc(NC(=O)C(C)(C)C)cc1

InChI:

InChI=1/C17H24N2O3/c1-17(2,3)16(21)19-13-8-6-12(7-9-13)15(20)18-11-14-5-4-10-22-14/h6-9,14H,4-5,10-11H2,1-3H3,(H,18,20)(H,19,21)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.5341 kcal/mol

Physical Properties
Molecular Weight: 304.39 g/mol	logS: -3.04079	SlogP: 2.58	Reactive groups: 0

Topological Properties
Globularity: 0.0287601	Sterimol/B1: 2.1926	Sterimol/B2: 2.86717	Sterimol/B3: 4.0293
Sterimol/B4: 7.17296	Sterimol/L: 18.2309

Surface and Volume Properties
Accessible surface: 596.029	Positive charged surface: 410.724	Negative charged surface: 185.305	Volume: 309.375
Hydrophobic surface: 466.007	Hydrophilic surface: 130.022

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.