MMsINC Database Search


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MMsINC code: MMs02330339

Type: Tautomer
Formula: C₁₄H₁₉NO₂

SMILES:

O=C(Nc1ccccc1)/C(=C(\O)/CCC)/CC

InChI:

InChI=1/C14H19NO2/c1-3-8-13(16)12(4-2)14(17)15-11-9-6-5-7-10-11/h5-7,9-10,16H,3-4,8H2,1-2H3,(H,15,17)/b13-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.916 kcal/mol

Physical Properties
Molecular Weight: 233.311 g/mol	logS: -3.02339	SlogP: 3.6473	Reactive groups: 0

Topological Properties
Globularity: 0.16993	Sterimol/B1: 2.08507	Sterimol/B2: 2.83277	Sterimol/B3: 4.52328
Sterimol/B4: 8.76103	Sterimol/L: 12.5405

Surface and Volume Properties
Accessible surface: 483.744	Positive charged surface: 302.436	Negative charged surface: 181.308	Volume: 245.375
Hydrophobic surface: 383.162	Hydrophilic surface: 100.582

Pharmacophoric Properties
Hydrogen bond donors: 2	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

search links for this molecule:

Parent related molecule:

MMs02330337
NCID-ZINC01700600