MMsINC Database Search


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MMsINC code: MMs03297995

Type: Neutral
Formula: C₂₅H₂₃O₂+

SMILES:

[o+]1c2c(cccc2)c(cc1-c1ccc(OC)cc1)CCCc1ccccc1

InChI:

InChI=1/C25H23O2/c1-26-22-16-14-20(15-17-22)25-18-21(23-12-5-6-13-24(23)27-25)11-7-10-19-8-3-2-4-9-19/h2-6,8-9,12-18H,7,10-11H2,1H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.103 kcal/mol

Physical Properties
Molecular Weight: 355.457 g/mol	logS: -8.55654	SlogP: 6.56474	Reactive groups: 0

Topological Properties
Globularity: 0.0602866	Sterimol/B1: 2.86455	Sterimol/B2: 3.6912	Sterimol/B3: 3.90821
Sterimol/B4: 10.3687	Sterimol/L: 18.0539

Surface and Volume Properties
Accessible surface: 666.889	Positive charged surface: 399.384	Negative charged surface: 256.416	Volume: 367.875
Hydrophobic surface: 637.665	Hydrophilic surface: 29.224

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: 1

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Ions/Tautomers related molecules: no related molecules available.