MMsINC Database Search


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MMsINC code: MMs00853291

Type: Neutral
Formula: C₁₇H₁₈N₂O₂

SMILES:

O=C(C)c1c(C)c([nH]c1C)C(=O)N1CCc2c1cccc2

InChI:

InChI=1/C17H18N2O2/c1-10-15(12(3)20)11(2)18-16(10)17(21)19-9-8-13-6-4-5-7-14(13)19/h4-7,18H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5302 kcal/mol

Physical Properties
Molecular Weight: 282.343 g/mol	logS: -2.81502	SlogP: 3.03701	Reactive groups: 0

Topological Properties
Globularity: 0.0322099	Sterimol/B1: 1.969	Sterimol/B2: 2.7399	Sterimol/B3: 3.66835
Sterimol/B4: 7.2224	Sterimol/L: 15.7605

Surface and Volume Properties
Accessible surface: 516.951	Positive charged surface: 311.623	Negative charged surface: 205.328	Volume: 279.875
Hydrophobic surface: 446.643	Hydrophilic surface: 70.308

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.