MMsINC Database Search


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MMsINC code: MMs02578677

Type: Neutral
Formula: C₂₂H₂₅O₂+

SMILES:

[o+]1c2c(cc(cc2)C)c(OCC)cc1-c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C22H25O2/c1-6-23-21-14-20(24-19-12-7-15(2)13-18(19)21)16-8-10-17(11-9-16)22(3,4)5/h7-14H,6H2,1-5H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.989 kcal/mol

Physical Properties
Molecular Weight: 321.44 g/mol	logS: -8.37073	SlogP: 6.38552	Reactive groups: 0

Topological Properties
Globularity: 0.0267229	Sterimol/B1: 2.44054	Sterimol/B2: 3.62296	Sterimol/B3: 3.62611
Sterimol/B4: 9.8703	Sterimol/L: 16.8416

Surface and Volume Properties
Accessible surface: 623.177	Positive charged surface: 395.122	Negative charged surface: 216.395	Volume: 343.125
Hydrophobic surface: 531.356	Hydrophilic surface: 91.821

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.