MMsINC Database Search


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MMsINC code: MMs01042363

Type: Neutral
Formula: C₁₇H₂₆N₂O₂

SMILES:

O=C(C)c1[nH]c(C)c(C(=O)NC2CCCC(C)C2C)c1C

InChI:

InChI=1/C17H26N2O2/c1-9-7-6-8-14(10(9)2)19-17(21)15-11(3)16(13(5)20)18-12(15)4/h9-10,14,18H,6-8H2,1-5H3,(H,19,21)/t9-,10+,14+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.4635 kcal/mol

Physical Properties
Molecular Weight: 290.407 g/mol	logS: -3.10141	SlogP: 3.38864	Reactive groups: 0

Topological Properties
Globularity: 0.0596989	Sterimol/B1: 2.21307	Sterimol/B2: 2.67973	Sterimol/B3: 4.47527
Sterimol/B4: 7.01985	Sterimol/L: 16.2191

Surface and Volume Properties
Accessible surface: 548.521	Positive charged surface: 365.851	Negative charged surface: 182.67	Volume: 304.625
Hydrophobic surface: 420.77	Hydrophilic surface: 127.751

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.