MMsINC Database Search


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MMsINC code: MMs02097155

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O1c2c(cccc2)C(=O)c2cc(C(=O)NC(C)(C)C)c(nc12)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.0054 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.50091	SlogP: 3.25502	Reactive groups: 0

Topological Properties
Globularity: 0.0344914	Sterimol/B1: 2.31422	Sterimol/B2: 3.59699	Sterimol/B3: 3.64485
Sterimol/B4: 7.66913	Sterimol/L: 16.3935

Surface and Volume Properties
Accessible surface: 548.2	Positive charged surface: 337.744	Negative charged surface: 210.456	Volume: 297.125
Hydrophobic surface: 418.613	Hydrophilic surface: 129.587

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.