MMsINC Database Search


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MMsINC code: MMs00864625

Type: Neutral
Formula: C₂₃H₁₉NO

SMILES:

O(C)c1cc2CCc3c(n(c4c3cccc4)-c3ccccc3)-c2cc1

InChI:

InChI=1/C23H19NO/c1-25-18-12-14-19-16(15-18)11-13-21-20-9-5-6-10-22(20)24(23(19)21)17-7-3-2-4-8-17/h2-10,12,14-15H,11,13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.108 kcal/mol

Physical Properties
Molecular Weight: 325.411 g/mol	logS: -6.37056	SlogP: 5.40464	Reactive groups: 0

Topological Properties
Globularity: 0.0633046	Sterimol/B1: 3.02163	Sterimol/B2: 4.01357	Sterimol/B3: 5.54035
Sterimol/B4: 6.96535	Sterimol/L: 15.8461

Surface and Volume Properties
Accessible surface: 564.002	Positive charged surface: 364.536	Negative charged surface: 193.961	Volume: 329.75
Hydrophobic surface: 550.349	Hydrophilic surface: 13.653

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 0

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Ions/Tautomers related molecules: no related molecules available.