MMsINC Database Search


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MMsINC code: MMs00489646

Type: Neutral
Formula: C₁₆H₂₃NO₂

SMILES:

O=C1CC(NC(C)(C)C1C(O)c1ccccc1)(C)C

InChI:

InChI=1/C16H23NO2/c1-15(2)10-12(18)13(16(3,4)17-15)14(19)11-8-6-5-7-9-11/h5-9,13-14,17,19H,10H2,1-4H3/t13-,14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.975 kcal/mol

Physical Properties
Molecular Weight: 261.365 g/mol	logS: -2.35027	SlogP: 2.5513	Reactive groups: 0

Topological Properties
Globularity: 0.185661	Sterimol/B1: 2.50344	Sterimol/B2: 2.89115	Sterimol/B3: 4.898
Sterimol/B4: 5.95031	Sterimol/L: 13.2815

Surface and Volume Properties
Accessible surface: 470.761	Positive charged surface: 300.137	Negative charged surface: 170.624	Volume: 272.625
Hydrophobic surface: 354.34	Hydrophilic surface: 116.421

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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

MMs00489647
CHEMBLOCK-ZINC00052236