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MMsINC code: MMs02287645

Type: Ionized
Formula: C₁₈H₂₅N₆O₂+

SMILES:

OCC[NH+](CCn1c2ncnc(NCc3ccccc3)c2nc1)CCO

InChI:

InChI=1/C18H24N6O2/c25-10-8-23(9-11-26)6-7-24-14-22-16-17(20-13-21-18(16)24)19-12-15-4-2-1-3-5-15/h1-5,13-14,25-26H,6-12H2,(H,19,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=61.3804 kcal/mol

Physical Properties
Molecular Weight: 357.438 g/mol	logS: -2.70999	SlogP: -0.1593	Reactive groups: 0

Topological Properties
Globularity: 0.044955	Sterimol/B1: 3.2609	Sterimol/B2: 3.60069	Sterimol/B3: 3.75637
Sterimol/B4: 6.05222	Sterimol/L: 19.3619

Surface and Volume Properties
Accessible surface: 652.98	Positive charged surface: 528.773	Negative charged surface: 124.207	Volume: 353.75
Hydrophobic surface: 473.577	Hydrophilic surface: 179.403

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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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Parent related molecule:

MMs02287644
NCID-ZINC01647089