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MMsINC code: MMs00644432

Type: Tautomer
Formula: C₂₆H₃₈N₃+3

SMILES:

[NH+]1(CC[NH+](CC1)C\C=C\c1ccccc1)C1CC[NH+](CC1)CCc1ccccc1

InChI:

InChI=1/C26H35N3/c1-3-8-24(9-4-1)12-7-16-27-20-22-29(23-21-27)26-14-18-28(19-15-26)17-13-25-10-5-2-6-11-25/h1-12,26H,13-23H2/p+3/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.249 kcal/mol

Physical Properties
Molecular Weight: 392.611 g/mol	logS: -4.01535	SlogP: -0.22683	Reactive groups: 0

Topological Properties
Globularity: 0.0297719	Sterimol/B1: 3.20831	Sterimol/B2: 3.6742	Sterimol/B3: 3.71816
Sterimol/B4: 6.24182	Sterimol/L: 24.8481

Surface and Volume Properties
Accessible surface: 758.18	Positive charged surface: 562.746	Negative charged surface: 195.433	Volume: 442.125
Hydrophobic surface: 687.986	Hydrophilic surface: 70.194

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 3
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:

MMs00644431
CHEMBRIDGE-ZINC00766456