MMsINC Database Search


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MMsINC code: MMs02664221

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O=C(c1ccc(NC(=O)C(CC)C)cc1)c1ccccc1

InChI:

InChI=1/C18H19NO2/c1-3-13(2)18(21)19-16-11-9-15(10-12-16)17(20)14-7-5-4-6-8-14/h4-13H,3H2,1-2H3,(H,19,21)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.5664 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.5859	SlogP: 3.9022	Reactive groups: 0

Topological Properties
Globularity: 0.0258764	Sterimol/B1: 2.82728	Sterimol/B2: 3.33623	Sterimol/B3: 4.21047
Sterimol/B4: 4.35791	Sterimol/L: 18.1402

Surface and Volume Properties
Accessible surface: 544.318	Positive charged surface: 320.288	Negative charged surface: 224.03	Volume: 289.625
Hydrophobic surface: 434.061	Hydrophilic surface: 110.257

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.