MMsINC Database Search


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MMsINC code: MMs01978762

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O1c2c(-c3nc(NC(=O)C(C)(C)C)cc(c3C1=O)C)cccc2

InChI:

InChI=1/C18H18N2O3/c1-10-9-13(20-17(22)18(2,3)4)19-15-11-7-5-6-8-12(11)23-16(21)14(10)15/h5-9H,1-4H3,(H,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.7574 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -5.00216	SlogP: 3.57422	Reactive groups: 0

Topological Properties
Globularity: 0.0457357	Sterimol/B1: 2.15727	Sterimol/B2: 3.54521	Sterimol/B3: 3.69846
Sterimol/B4: 9.79683	Sterimol/L: 14.4118

Surface and Volume Properties
Accessible surface: 540.322	Positive charged surface: 323.789	Negative charged surface: 211.863	Volume: 297.625
Hydrophobic surface: 398.061	Hydrophilic surface: 142.261

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.