MMsINC Database Search


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MMsINC code: MMs00122539

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

OC1(c2c(NC1=O)cccc2)CC(=O)c1ccc(N(C)C)cc1

InChI:

InChI=1/C18H18N2O3/c1-20(2)13-9-7-12(8-10-13)16(21)11-18(23)14-5-3-4-6-15(14)19-17(18)22/h3-10,23H,11H2,1-2H3,(H,19,22)/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.808 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -3.41541	SlogP: 2.4768	Reactive groups: 0

Topological Properties
Globularity: 0.0450703	Sterimol/B1: 3.28539	Sterimol/B2: 3.75135	Sterimol/B3: 4.14859
Sterimol/B4: 4.79219	Sterimol/L: 16.945

Surface and Volume Properties
Accessible surface: 544.773	Positive charged surface: 362.766	Negative charged surface: 182.007	Volume: 297.25
Hydrophobic surface: 431.324	Hydrophilic surface: 113.449

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.