MMsINC Database Search


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MMsINC code: MMs02817651

Type: Neutral
Formula: C₁₆H₂₂N₂O₂

SMILES:

O1C(C)(C)C(CCC1(C)c1[nH]c2c(n1)cccc2)CO

InChI:

InChI=1/C16H22N2O2/c1-15(2)11(10-19)8-9-16(3,20-15)14-17-12-6-4-5-7-13(12)18-14/h4-7,11,19H,8-10H2,1-3H3,(H,17,18)/t11-,16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6037 kcal/mol

Physical Properties
Molecular Weight: 274.364 g/mol	logS: -3.1604	SlogP: 3.2871	Reactive groups: 0

Topological Properties
Globularity: 0.125963	Sterimol/B1: 2.26544	Sterimol/B2: 2.57917	Sterimol/B3: 5.56498
Sterimol/B4: 6.12231	Sterimol/L: 15.135

Surface and Volume Properties
Accessible surface: 511.788	Positive charged surface: 344.525	Negative charged surface: 167.264	Volume: 277.625
Hydrophobic surface: 379.373	Hydrophilic surface: 132.415

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.