MMsINC Database Search


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MMsINC code: MMs00115390

Type: Neutral
Formula: C₁₇H₂₄N₂O₂

SMILES:

O=C(N1CCC(CC1)C(=O)NC(CC)C)c1ccccc1

InChI:

InChI=1/C17H24N2O2/c1-3-13(2)18-16(20)14-9-11-19(12-10-14)17(21)15-7-5-4-6-8-15/h4-8,13-14H,3,9-12H2,1-2H3,(H,18,20)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.5724 kcal/mol

Physical Properties
Molecular Weight: 288.391 g/mol	logS: -2.76264	SlogP: 2.4535	Reactive groups: 0

Topological Properties
Globularity: 0.103001	Sterimol/B1: 2.17333	Sterimol/B2: 4.14374	Sterimol/B3: 5.16044
Sterimol/B4: 5.57927	Sterimol/L: 15.4324

Surface and Volume Properties
Accessible surface: 557.648	Positive charged surface: 376.331	Negative charged surface: 181.317	Volume: 297.25
Hydrophobic surface: 456.707	Hydrophilic surface: 100.941

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.