MMsINC Database Search


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MMsINC code: MMs00114134

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(Cc1ccccc1)c1ccc(NC(=O)C(C)C)cc1

InChI:

InChI=1/C17H19NO2/c1-13(2)17(19)18-15-8-10-16(11-9-15)20-12-14-6-4-3-5-7-14/h3-11,13H,12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.9541 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -3.81615	SlogP: 4.1265	Reactive groups: 0

Topological Properties
Globularity: 0.0387036	Sterimol/B1: 2.41625	Sterimol/B2: 2.70758	Sterimol/B3: 3.72832
Sterimol/B4: 4.62868	Sterimol/L: 18.5053

Surface and Volume Properties
Accessible surface: 547.385	Positive charged surface: 336.941	Negative charged surface: 210.444	Volume: 277.625
Hydrophobic surface: 465.854	Hydrophilic surface: 81.531

Pharmacophoric Properties
Hydrogen bond donors: 1	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.