MMsINC Database Search


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MMsINC code: MMs03576447

Type: Neutral
Formula: C₂₆H₂₉N₂O+

SMILES:

O(Cc1[n+](c2c([nH]1)cccc2)Cc1ccc(cc1)C)c1ccc(cc1)C(C)(C)C

InChI:

InChI=1/C26H28N2O/c1-19-9-11-20(12-10-19)17-28-24-8-6-5-7-23(24)27-25(28)18-29-22-15-13-21(14-16-22)26(2,3)4/h5-16H,17-18H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=117.012 kcal/mol

Physical Properties
Molecular Weight: 385.531 g/mol	logS: -7.5857	SlogP: 6.22142	Reactive groups: 0

Topological Properties
Globularity: 0.0593949	Sterimol/B1: 2.18469	Sterimol/B2: 2.33509	Sterimol/B3: 5.23151
Sterimol/B4: 10.8914	Sterimol/L: 17.9235

Surface and Volume Properties
Accessible surface: 699.773	Positive charged surface: 440.389	Negative charged surface: 259.384	Volume: 410.125
Hydrophobic surface: 592.478	Hydrophilic surface: 107.295

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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.