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MMsINC code: MMs01855827

Type: Neutral
Formula: C₂₂H₃₄N₅+

SMILES:

[NH+](CCCC)(CCCC)CCCNc1ncnc2c1[nH]c1c2cc(cc1)C

InChI:

InChI=1/C22H33N5/c1-4-6-12-27(13-7-5-2)14-8-11-23-22-21-20(24-16-25-22)18-15-17(3)9-10-19(18)26-21/h9-10,15-16,26H,4-8,11-14H2,1-3H3,(H,23,24,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.6924 kcal/mol

Physical Properties
Molecular Weight: 368.549 g/mol	logS: -5.13843	SlogP: 3.70662	Reactive groups: 0

Topological Properties
Globularity: 0.0550455	Sterimol/B1: 2.45495	Sterimol/B2: 4.10853	Sterimol/B3: 4.64523
Sterimol/B4: 10.449	Sterimol/L: 20.0937

Surface and Volume Properties
Accessible surface: 748.321	Positive charged surface: 566.092	Negative charged surface: 176.92	Volume: 402.875
Hydrophobic surface: 589.168	Hydrophilic surface: 159.153

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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

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Ions/Tautomers related molecules

MMs01855828
IBS-ZINC02412900