MMsINC Database Search


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MMsINC code: MMs00233168

Type: Tautomer
Formula: C₂₆H₂₈N₂+2

SMILES:

[NH+]1(CC[NH+](CC1)CC#Cc1ccccc1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H26N2/c1-4-11-23(12-5-1)13-10-18-27-19-21-28(22-20-27)26(24-14-6-2-7-15-24)25-16-8-3-9-17-25/h1-9,11-12,14-17,26H,18-22H2/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.467 kcal/mol

Physical Properties
Molecular Weight: 368.524 g/mol	logS: -5.71832	SlogP: 1.70661	Reactive groups: 0

Topological Properties
Globularity: 0.0775967	Sterimol/B1: 3.42215	Sterimol/B2: 4.97993	Sterimol/B3: 5.70701
Sterimol/B4: 5.94889	Sterimol/L: 18.9981

Surface and Volume Properties
Accessible surface: 708.828	Positive charged surface: 448.318	Negative charged surface: 260.51	Volume: 406.75
Hydrophobic surface: 655.01	Hydrophilic surface: 53.818

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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs00233167
ASINEX-ZINC01225581