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MMsINC code: MMs02857124

Type: Neutral
Formula: C₁₆H₁₉NO₂

SMILES:

O(C(=O)Cc1c2c(ccc1)cccc2)CCN(C)C

InChI:

InChI=1/C16H19NO2/c1-17(2)10-11-19-16(18)12-14-8-5-7-13-6-3-4-9-15(13)14/h3-9H,10-12H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3571 kcal/mol

Physical Properties
Molecular Weight: 257.333 g/mol	logS: -3.60385	SlogP: 2.48707	Reactive groups: 1

Topological Properties
Globularity: 0.0551383	Sterimol/B1: 2.64489	Sterimol/B2: 3.51482	Sterimol/B3: 3.79807
Sterimol/B4: 6.15206	Sterimol/L: 15.0146

Surface and Volume Properties
Accessible surface: 519.643	Positive charged surface: 372.795	Negative charged surface: 138.53	Volume: 266.5
Hydrophobic surface: 490.784	Hydrophilic surface: 28.859

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

MMs02857125
PUBCHEM-ZINC02023088