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MMsINC code: MMs00297891

Type: Neutral
Formula: C₂₀H₂₅N₆+3

SMILES:

[NH+]=1C2(n3c4c([nH+]c3NC=1N)cccc4)CC[NH+](CC2)Cc1ccccc1

InChI:

InChI=1/C20H22N6/c21-18-23-19-22-16-8-4-5-9-17(16)26(19)20(24-18)10-12-25(13-11-20)14-15-6-2-1-3-7-15/h1-9H,10-14H2,(H3,21,22,23,24)/p+3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-63.7266 kcal/mol

Physical Properties
Molecular Weight: 349.462 g/mol	logS: -4.8942	SlogP: -0.6142	Reactive groups: 0

Topological Properties
Globularity: 0.104694	Sterimol/B1: 2.84082	Sterimol/B2: 5.47532	Sterimol/B3: 6.04699
Sterimol/B4: 6.0711	Sterimol/L: 15.9548

Surface and Volume Properties
Accessible surface: 598.151	Positive charged surface: 431.05	Negative charged surface: 167.102	Volume: 350.875
Hydrophobic surface: 426.318	Hydrophilic surface: 171.833

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 6
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

MMs00297893
ASINEX-ZINC04037356