MMsINC Database Search


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MMsINC code: MMs02992227

Type: Neutral
Formula: C₂₅H₂₁O+

SMILES:

[o+]1c(cc(cc1-c1ccc(cc1)C)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C25H21O/c1-18-8-12-21(13-9-18)24-16-23(20-6-4-3-5-7-20)17-25(26-24)22-14-10-19(2)11-15-22/h3-17H,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.798 kcal/mol

Physical Properties
Molecular Weight: 337.442 g/mol	logS: -9.42236	SlogP: 7.17854	Reactive groups: 0

Topological Properties
Globularity: 0.00521098	Sterimol/B1: 2.42725	Sterimol/B2: 2.51227	Sterimol/B3: 2.5156
Sterimol/B4: 12.1455	Sterimol/L: 16.2974

Surface and Volume Properties
Accessible surface: 629.481	Positive charged surface: 315.682	Negative charged surface: 292.414	Volume: 357.25
Hydrophobic surface: 611.759	Hydrophilic surface: 17.722

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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: 1

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Ions/Tautomers related molecules: no related molecules available.