MMsINC Database Search


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MMsINC code: MMs02732511

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O(C)c1ccc(cc1)-c1n(C)c(C)c(C(=O)C)c1C

InChI:

InChI=1/C16H19NO2/c1-10-15(12(3)18)11(2)17(4)16(10)13-6-8-14(19-5)9-7-13/h6-9H,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.2452 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -2.9538	SlogP: 3.87934	Reactive groups: 0

Topological Properties
Globularity: 0.0510634	Sterimol/B1: 2.06085	Sterimol/B2: 2.87591	Sterimol/B3: 3.68326
Sterimol/B4: 7.18092	Sterimol/L: 15.698

Surface and Volume Properties
Accessible surface: 504.754	Positive charged surface: 337.186	Negative charged surface: 167.568	Volume: 269.75
Hydrophobic surface: 449.734	Hydrophilic surface: 55.02

Pharmacophoric Properties
Hydrogen bond donors: 0	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.