MMsINC Database Search


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MMsINC code: MMs02891254

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O(C)c1ccc(-n2c3CC(CC(=O)c3cc2C)(C)C)cc1

InChI:

InChI=1/C18H21NO2/c1-12-9-15-16(10-18(2,3)11-17(15)20)19(12)13-5-7-14(21-4)8-6-13/h5-9H,10-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.2546 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -3.66557	SlogP: 3.94939	Reactive groups: 0

Topological Properties
Globularity: 0.113245	Sterimol/B1: 2.3234	Sterimol/B2: 3.17867	Sterimol/B3: 4.05251
Sterimol/B4: 8.43387	Sterimol/L: 14.2722

Surface and Volume Properties
Accessible surface: 524.285	Positive charged surface: 348.498	Negative charged surface: 175.787	Volume: 292.375
Hydrophobic surface: 432.673	Hydrophilic surface: 91.612

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.