MMsINC Database Search


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MMsINC code: MMs02894084

Type: Neutral
Formula: C₁₈H₁₉NO₂

SMILES:

O=C(C(C)C)c1ccc(NC(=O)c2ccc(cc2)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2826 kcal/mol

Physical Properties
Molecular Weight: 281.355 g/mol	logS: -4.5446	SlogP: 4.08602	Reactive groups: 0

Topological Properties
Globularity: 0.026739	Sterimol/B1: 3.098	Sterimol/B2: 3.35701	Sterimol/B3: 3.391
Sterimol/B4: 4.49562	Sterimol/L: 18.5528

Surface and Volume Properties
Accessible surface: 551.784	Positive charged surface: 319.129	Negative charged surface: 232.656	Volume: 287.875
Hydrophobic surface: 448.543	Hydrophilic surface: 103.241

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.