MMsINC Database Search


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MMsINC code: MMs02099591

Type: Neutral
Formula: C₁₈H₁₈N₂O₃

SMILES:

O1c2c(cc(cc2)C)C(=O)c2cc(cnc12)C(=O)NC(C)(C)C

InChI:

InChI=1/C18H18N2O3/c1-10-5-6-14-12(7-10)15(21)13-8-11(9-19-17(13)23-14)16(22)20-18(2,3)4/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)=82.6597 kcal/mol

Physical Properties
Molecular Weight: 310.353 g/mol	logS: -4.66144	SlogP: 3.25502	Reactive groups: 0

Topological Properties
Globularity: 0.0258572	Sterimol/B1: 2.84173	Sterimol/B2: 3.37367	Sterimol/B3: 3.85935
Sterimol/B4: 5.42738	Sterimol/L: 18.1078

Surface and Volume Properties
Accessible surface: 554.613	Positive charged surface: 345.405	Negative charged surface: 209.208	Volume: 297
Hydrophobic surface: 410.743	Hydrophilic surface: 143.87

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.