MMsINC Database Search


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MMsINC code: MMs00627902

Type: Neutral
Formula: C₁₇H₁₉NO₂

SMILES:

O(CC)c1ccccc1C(=O)NCc1ccc(cc1)C

InChI:

InChI=1/C17H19NO2/c1-3-20-16-7-5-4-6-15(16)17(19)18-12-14-10-8-13(2)9-11-14/h4-11H,3,12H2,1-2H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3133 kcal/mol

Physical Properties
Molecular Weight: 269.344 g/mol	logS: -4.15042	SlogP: 3.59012	Reactive groups: 0

Topological Properties
Globularity: 0.0427211	Sterimol/B1: 1.97016	Sterimol/B2: 3.61822	Sterimol/B3: 3.61847
Sterimol/B4: 7.89068	Sterimol/L: 17.0797

Surface and Volume Properties
Accessible surface: 555.665	Positive charged surface: 354.575	Negative charged surface: 201.09	Volume: 281.25
Hydrophobic surface: 490.713	Hydrophilic surface: 64.952

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.