MMsINC Database Search


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MMsINC code: MMs01326798

Type: Neutral
Formula: C₁₉H₂₃NO₂

SMILES:

O(C(=O)c1cccnc1)Cc1c(cc(cc1C)C(C)(C)C)C

InChI:

InChI=1/C19H23NO2/c1-13-9-16(19(3,4)5)10-14(2)17(13)12-22-18(21)15-7-6-8-20-11-15/h6-11H,12H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.1387 kcal/mol

Physical Properties
Molecular Weight: 297.398 g/mol	logS: -5.24379	SlogP: 4.61934	Reactive groups: 0

Topological Properties
Globularity: 0.122981	Sterimol/B1: 2.24582	Sterimol/B2: 2.77978	Sterimol/B3: 5.44018
Sterimol/B4: 7.25547	Sterimol/L: 16.9352

Surface and Volume Properties
Accessible surface: 573.958	Positive charged surface: 379.23	Negative charged surface: 194.728	Volume: 312.75
Hydrophobic surface: 468.899	Hydrophilic surface: 105.059

Pharmacophoric Properties
Hydrogen bond donors: 0	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.