MMsINC Database Search


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MMsINC code: MMs01042289

Type: Neutral
Formula: C₁₇H₂₆N₂O₂

SMILES:

O=C(C)c1[nH]c(C)c(C(=O)NC2CCCCCCC2)c1C

InChI:

InChI=1/C17H26N2O2/c1-11-15(12(2)18-16(11)13(3)20)17(21)19-14-9-7-5-4-6-8-10-14/h14,18H,4-10H2,1-3H3,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.4345 kcal/mol

Physical Properties
Molecular Weight: 290.407 g/mol	logS: -3.41486	SlogP: 3.67684	Reactive groups: 0

Topological Properties
Globularity: 0.0614228	Sterimol/B1: 1.99379	Sterimol/B2: 2.83671	Sterimol/B3: 4.08886
Sterimol/B4: 7.12886	Sterimol/L: 15.9509

Surface and Volume Properties
Accessible surface: 549.42	Positive charged surface: 364.936	Negative charged surface: 184.484	Volume: 300.75
Hydrophobic surface: 456.618	Hydrophilic surface: 92.802

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.