MMsINC Database Search


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MMsINC code: MMs02441144

Type: Neutral
Formula: C₂₂H₁₉NO

SMILES:

O(C(c1ccccc1)(c1ccccc1)c1[nH]c2c(c1)cccc2)C

InChI:

InChI=1/C22H19NO/c1-24-22(18-11-4-2-5-12-18,19-13-6-3-7-14-19)21-16-17-10-8-9-15-20(17)23-21/h2-16,23H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.602 kcal/mol

Physical Properties
Molecular Weight: 313.4 g/mol	logS: -5.4797	SlogP: 5.4177	Reactive groups: 0

Topological Properties
Globularity: 0.260115	Sterimol/B1: 2.51244	Sterimol/B2: 4.26391	Sterimol/B3: 7.05866
Sterimol/B4: 7.34951	Sterimol/L: 12.9635

Surface and Volume Properties
Accessible surface: 555.744	Positive charged surface: 332.511	Negative charged surface: 218.505	Volume: 321.375
Hydrophobic surface: 547.443	Hydrophilic surface: 8.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.