MMsINC Database Search


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MMsINC code: MMs03248723

Type: Neutral
Formula: C₂₅H₂₁O₂+

SMILES:

[o+]1c-2c(CCc3cc(OC)ccc-23)c(c2c1cccc2)Cc1ccccc1

InChI:

InChI=1/C25H21O2/c1-26-19-12-14-20-18(16-19)11-13-22-23(15-17-7-3-2-4-8-17)21-9-5-6-10-24(21)27-25(20)22/h2-10,12,14,16H,11,13,15H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.302 kcal/mol

Physical Properties
Molecular Weight: 353.441 g/mol	logS: -8.19875	SlogP: 6.07881	Reactive groups: 0

Topological Properties
Globularity: 0.0984622	Sterimol/B1: 3.27345	Sterimol/B2: 5.07136	Sterimol/B3: 5.41907
Sterimol/B4: 6.97173	Sterimol/L: 16.7003

Surface and Volume Properties
Accessible surface: 604.781	Positive charged surface: 378.228	Negative charged surface: 217.078	Volume: 352.25
Hydrophobic surface: 577.059	Hydrophilic surface: 27.722

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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.