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MMsINC code: MMs00391109

Type: Ionized
Formula: C₂₆H₂₉N₆+

SMILES:

[NH+]1(CCN(CC1)Cc1nnnn1Cc1ccccc1)C(c1ccccc1)c1ccccc1

InChI:

InChI=1/C26H28N6/c1-4-10-22(11-5-1)20-32-25(27-28-29-32)21-30-16-18-31(19-17-30)26(23-12-6-2-7-13-23)24-14-8-3-9-15-24/h1-15,26H,16-21H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.781 kcal/mol

Physical Properties
Molecular Weight: 425.56 g/mol	logS: -4.25878	SlogP: 2.8398	Reactive groups: 0

Topological Properties
Globularity: 0.133888	Sterimol/B1: 2.92196	Sterimol/B2: 4.24323	Sterimol/B3: 7.18775
Sterimol/B4: 7.54124	Sterimol/L: 17.9354

Surface and Volume Properties
Accessible surface: 733.471	Positive charged surface: 436.126	Negative charged surface: 263.955	Volume: 439
Hydrophobic surface: 668.58	Hydrophilic surface: 64.891

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
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

search links for this molecule:

Parent related molecule:

MMs00391107
ASINEX-ZINC04873229