MMsINC Database Search


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MMsINC code: MMs00994996

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2235 kcal/mol

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

Topological Properties
Globularity: 0.0325055	Sterimol/B1: 2.44848	Sterimol/B2: 2.52857	Sterimol/B3: 4.48495
Sterimol/B4: 6.84077	Sterimol/L: 18.5202

Surface and Volume Properties
Accessible surface: 594.206	Positive charged surface: 408.698	Negative charged surface: 185.509	Volume: 308.625
Hydrophobic surface: 464.952	Hydrophilic surface: 129.254

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.