MMsINC Database Search


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MMsINC code: MMs02922096

Type: Neutral
Formula: C₁₆H₂₅NO₂

SMILES:

O(C)c1cc(ccc1)C(=O)N(C(CC)C)C(CC)C

InChI:

InChI=1/C16H25NO2/c1-6-12(3)17(13(4)7-2)16(18)14-9-8-10-15(11-14)19-5/h8-13H,6-7H2,1-5H3/t12-,13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=180.064 kcal/mol

Physical Properties
Molecular Weight: 263.381 g/mol	logS: -3.18778	SlogP: 3.7344	Reactive groups: 0

Topological Properties
Globularity: 0.158306	Sterimol/B1: 2.47611	Sterimol/B2: 3.50703	Sterimol/B3: 4.78337
Sterimol/B4: 7.70695	Sterimol/L: 13.9843

Surface and Volume Properties
Accessible surface: 493.116	Positive charged surface: 341.793	Negative charged surface: 151.323	Volume: 282.75
Hydrophobic surface: 390.815	Hydrophilic surface: 102.301

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.