MMsINC Database Search


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MMsINC code: MMs01297548

Type: Neutral
Formula: C₂₆H₂₅N₂+

SMILES:

[n+]1-2cc(n(c1CCc1c-2cccc1)-c1ccc(cc1)C(C)C)-c1ccccc1

InChI:

InChI=1/C26H25N2/c1-19(2)20-12-15-23(16-13-20)28-25(21-8-4-3-5-9-21)18-27-24-11-7-6-10-22(24)14-17-26(27)28/h3-13,15-16,18-19H,14,17H2,1-2H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=126.632 kcal/mol

Physical Properties
Molecular Weight: 365.5 g/mol	logS: -7.35071	SlogP: 5.64294	Reactive groups: 0

Topological Properties
Globularity: 0.0469887	Sterimol/B1: 2.14332	Sterimol/B2: 3.44384	Sterimol/B3: 3.4998
Sterimol/B4: 10.5523	Sterimol/L: 17.1209

Surface and Volume Properties
Accessible surface: 638.544	Positive charged surface: 408.971	Negative charged surface: 229.573	Volume: 381.875
Hydrophobic surface: 567.476	Hydrophilic surface: 71.068

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

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Ions/Tautomers related molecules: no related molecules available.