MMsINC Database Search


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MMsINC code: MMs03341209

Type: Neutral
Formula: C₂₆H₂₉N₂O₂+

SMILES:

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

InChI:

InChI=1/C26H28N2O2/c1-26(2,3)20-11-9-19(10-12-20)17-28-24-8-6-5-7-23(24)27-25(28)18-30-22-15-13-21(29-4)14-16-22/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)=127.971 kcal/mol

Physical Properties
Molecular Weight: 401.53 g/mol	logS: -7.16216	SlogP: 5.9216	Reactive groups: 0

Topological Properties
Globularity: 0.0929801	Sterimol/B1: 2.32574	Sterimol/B2: 3.80382	Sterimol/B3: 4.3165
Sterimol/B4: 12.3219	Sterimol/L: 16.7187

Surface and Volume Properties
Accessible surface: 709.94	Positive charged surface: 469.238	Negative charged surface: 240.702	Volume: 414
Hydrophobic surface: 588.068	Hydrophilic surface: 121.872

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.