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MMsINC code: MMs00257607

Type: Neutral
Formula: C₂₀H₂₅N₅+2

SMILES:

[nH+]1c2c(n(C)c1CNc1[nH+]c3c(n1CCCC)cccc3)cccc2

InChI:

InChI=1/C20H23N5/c1-3-4-13-25-18-12-8-6-10-16(18)23-20(25)21-14-19-22-15-9-5-7-11-17(15)24(19)2/h5-12H,3-4,13-14H2,1-2H3,(H,21,23)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6182 kcal/mol

Physical Properties
Molecular Weight: 335.455 g/mol	logS: -5.00564	SlogP: 4.0654	Reactive groups: 0

Topological Properties
Globularity: 0.0953504	Sterimol/B1: 2.47204	Sterimol/B2: 3.72242	Sterimol/B3: 4.78112
Sterimol/B4: 10.2037	Sterimol/L: 17.4382

Surface and Volume Properties
Accessible surface: 635.241	Positive charged surface: 461.868	Negative charged surface: 173.373	Volume: 349.5
Hydrophobic surface: 500.301	Hydrophilic surface: 134.94

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 5
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

MMs00257608
ASINEX-ZINC01793028