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MMsINC code: MMs00292543

Type: Neutral
Formula: C₂₂H₂₉N₆+

SMILES:

[nH+]1c2cc(N)ccc2[nH]c1CCCCCCCCc1[nH]c2c(n1)cc(N)cc2

InChI:

InChI=1/C22H28N6/c23-15-9-11-17-19(13-15)27-21(25-17)7-5-3-1-2-4-6-8-22-26-18-12-10-16(24)14-20(18)28-22/h9-14H,1-8,23-24H2,(H,25,27)(H,26,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=38.5183 kcal/mol

Physical Properties
Molecular Weight: 377.516 g/mol	logS: -5.63411	SlogP: 4.14844	Reactive groups: 0

Topological Properties
Globularity: 0.0191829	Sterimol/B1: 3.03889	Sterimol/B2: 3.38904	Sterimol/B3: 4.24357
Sterimol/B4: 4.66627	Sterimol/L: 26.2125

Surface and Volume Properties
Accessible surface: 754.826	Positive charged surface: 569.264	Negative charged surface: 185.561	Volume: 388.75
Hydrophobic surface: 516.538	Hydrophilic surface: 238.288

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	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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Ions/Tautomers related molecules

MMs00292544
ASINEX-ZINC03897529